1-tert-butyl 3-methyl (3R,4S)-4-[1-(2,2-dimethylpropanoyl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-6-yl]pyrrolidine-1,3-dicarboxylate|1-tert-butyl 3-methyl (3R,4S)-4-[1-(2,2-dimethylpropanoyl)-2H,3H-pyrid...

基本信息

化学结构

分子式

C₂₃H₃₃N₃O₆

分子量

447.52462

精确质量

447.23693579

电荷

InChI

InChI=1S/C23H33N3O6/c1-22(2,3)20(28)26-10-11-31-18-17(26)9-8-16(24-18)14-12-25(13-15(14)19(27)30-7)21(29)32-23(4,5)6/h8-9,14-15H,10-13H2,1-7H3/t14-,15+/m1/s1

InChIKey

KEFLLIICCJUNDI-CABCVRRESA-N

Canonic Smiles

COC(=O)[C@H]1CN(C[C@H]1c1ccc2c(n1)OCCN2C(=O)C(C)(C)C)C(=O)OC(C)(C)C

Isomeric Smiles

c1(ccc2c(n1)OCCN2C(=O)C(C)(C)C)[C@H]1[C@H](CN(C1)C(=O)OC(C)(C)C)C(=O)OC

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

2.6761234

LogD (pH = 7.4)

2.676173

Log P

2.6761734

摩尔折射率

116.5083

极化性

45.73934

极化表面积

98.27

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

别名

(3R,4S)-1-tert-Butyl 3-methyl 4-(1-pivaloyl-2,3-di hydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrrolidine(trans-r)-1-tert-butyl 3-methyl 4-(1-pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrrolidine-1,3-dicarboxylate

IUPAC标准名

1-tert-butyl 3-methyl (3R,4S)-4-[1-(2,2-dimethylpropanoyl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-6-yl]pyrrolidine-1,3-dicarboxylate

IUPAC传统名

1-tert-butyl 3-methyl (3R,4S)-4-[1-(2,2-dimethylpropanoyl)-2H,3H-pyrido[2,3-b][1,4]oxazin-6-yl]pyrrolidine-1,3-dicarboxylate

名称和标识

数据登录号

PubChem SID

162056461

PubChem CID

49761655

MDL号

MFCD16628272