CAS 125700-73-4|[(dimethylamino)({[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl]oxy})methylidene]dimethylazanium; tetrafluoroboranuide|TNTU|[(dimethylamino)({[(1R,7S)-3,5-dioxo-4-azat...

基本信息

化学结构

分子式

C₁₄H₂₀BF₄N₃O₃

分子量

365.1315128

精确质量

365.1533848

电荷

InChI

InChI=1S/C14H20N3O3.BF4/c1-15(2)14(16(3)4)20-17-12(18)10-8-5-6-9(7-8)11(10)13(17)19;2-1(3,4)5/h5-6,8-11H,7H2,1-4H3;/q+1;-1

InChIKey

DMTWWFCCBWWXSA-UHFFFAOYSA-N

Canonic Smiles

F[B-](F)(F)F.O=C1N(OC(=[N+](C)C)N(C)C)C(=O)C2C1[C@@H]1C=C[C@H]2C1

Isomeric Smiles

[C@@H]12C=C[C@@H](C1)C1C2C(=O)N(C1=O)OC(=[N+](C)C)N(C)C.[B-](F)(F)(F)F

计算属性

JChem

Acid pKa

16.554327

质子受体

质子供体

LogD (pH = 5.5)

-3.0554764

LogD (pH = 7.4)

-3.0554764

Log P

-3.0554764

摩尔折射率

85.4904

极化性

28.26504

极化表面积

52.86

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC标准名

[(dimethylamino)({[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl]oxy})methylidene]dimethylazanium; tetrafluoroboranuide [(dimethylamino)({[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0²,⁶]dec-8-en-4-yl]oxy})methylidene]dimethylazanium; tetrafluoroboranuide

别名

TNTUO-(Bicyclo[2.2.1]hept-5-ene-2,3-dicarboximido)-N,N,N',N'-tetramethyluronium tetrafluoroborateO-(5-降冰片烯基-2,3-二羰亚胺)-N,N,N′,N′-四甲基脲四氟硼酸盐5-降冰片烯-2,3-二羰基-N,N,N',N'-四甲基脲四氟硼酸酯O-(Bicyclo[2.2.1]hept-5-ene-2,3-dicarboximido)-N,N,N′,N′-tetramethyluronium tetrafluoroborateO-(5-Norbornene-2,3-dicarboximido)-N,N,N′,N′-tetramethyluronium tetrafluoroborate

IUPAC传统名

[(dimethylamino)({[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl]oxy})methylidene]dimethylazanium tetrafluoroborate [(dimethylamino)({[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0²,⁶]dec-8-en-4-yl]oxy})methylidene]dimethylazanium tetrafluoroborate

名称和标识

数据登录号

CAS号

MDL号

PubChem SID

PubChem CID

数据登录号

化合物性质