CAS 37686-84-3|S(+)-N,N-Diethyl-N′([8α]-6-methylergolin-8-yl)urea|S(+)-Terguride (5R, 8S, 10R)|3,3-diethyl-1-[(2R,4S,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.01</sup...

基本信息

化学结构

分子式

C₂₀H₂₈N₄O

分子量

340.46252

精确质量

340.22631154

电荷

InChI

InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1

InChIKey

JOAHPSVPXZTVEP-YXJHDRRASA-N

Canonic Smiles

CCN(C(=O)N[C@@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)CC

Isomeric Smiles

CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4c3c(c[nH]4)C[C@H]2N(C1)C

计算属性

JChem

Acid pKa

15.539188

质子受体

质子供体

LogD (pH = 5.5)

0.20163696

LogD (pH = 7.4)

1.8428042

Log P

2.2022138

摩尔折射率

101.1931

极化性

39.982605

极化表面积

51.37

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

S(+)-N,N-Diethyl-N′([8α]-6-methylergolin-8-yl)ureaS(+)-Terguride (5R, 8S, 10R)S(+)-TergurideTerguridTerguride(+)-Terguride6-Methyl-8α-(diethylcarbamoylamino)ergolineN,N-Diethyl-N'-[(8α)-6-methylergolin-8-yl]ureaN,N-Diethyl-N'-(D-6-methyl-10α-isoergolin-8-yl)ureatrans-Dihydro Lisuride (+)-(5R,8S,10R)-Terguride(5R,8S,10R)-Terguridetrans-Dihydrolisuride9,10α-DihydrolisurideTDHL

IUPAC标准名

3,3-diethyl-1-[(2R,4S,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(15),9,12(16),13-tetraen-4-yl]urea 3,3-diethyl-1-[(2R,4S,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraen-4-yl]urea

IUPAC传统名

3,3-diethyl-1-[(2R,4S,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(15),9,12(16),13-tetraen-4-yl]urea terguride

名称和标识

数据登录号

EC号

MDL号

CAS号

PubChem SID