CAS 127191-97-3|1-(N,O-bis-[5-isoquinolinesulfonyl]-N-methyl-L-tyrosyl)-4-phenyl-piperazine|4-[2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sul...

基本信息

化学结构

分子式

C₃₈H₃₅N₅O₆S₂

分子量

721.8444

精确质量

721.20287587

电荷

InChI

InChI=1S/C38H35N5O6S2/c1-41(50(45,46)36-11-5-7-29-26-39-19-17-33(29)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-6-8-30-27-40-20-18-34(30)37/h2-20,26-27,35H,21-25H2,1H3

InChIKey

RJVLFQBBRSMWHX-UHFFFAOYSA-N

Canonic Smiles

O=C(C(N(S(=O)(=O)c1cccc2c1ccnc2)C)Cc1ccc(cc1)OS(=O)(=O)c1cccc2c1ccnc2)N1CCN(CC1)c1ccccc1

Isomeric Smiles

CN(C(Cc1ccc(OS(=O)(=O)c2c3ccncc3ccc2)cc1)C(=O)N1CCN(CC1)c1ccccc1)S(=O)(=O)c1cccc2c1ccnc2

计算属性

JChem

Acid pKa

16.539968

质子受体

质子供体

LogD (pH = 5.5)

4.8599906

LogD (pH = 7.4)

4.868675

Log P

4.8687863

摩尔折射率

194.84

极化性

78.760445

极化表面积

130.08

可自由旋转的化学键

里宾斯基五规则

false

数据来源

学术数据

产品目录

数据来源

名称和标识

别名

1-(N,O-bis-[5-isoquinolinesulfonyl]-N-methyl-L-tyrosyl)-4-phenyl-piperazineKN-621-(N,O-Bis-[5-isoquinolinesulfonyl]-N-methyl-L-tyrosyl)-4-phenylpiperazine, (S)-5-Isoquinolinesulfonic Acid 4-(2-[(5-Isoquinolinylsulfonyl)methylamino]- 3-oxo-3-[4-phenyl-1-piperazinyl]propyl)phenyl Ester,

IUPAC传统名

4-[2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate

IUPAC标准名

4-[2-(N-methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate

名称和标识

数据登录号

CAS号

127191-97-3

PubChem CID

3838

PubChem SID

162092378