CAS 64431-96-5|2-[(3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propyl)amino]-2-(hydroxymethyl)propane-1,3-diol|2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-P...

基本信息

化学结构

分子式

C₁₁H₂₆N₂O₆

分子量

282.33394

精确质量

282.17908656

电荷

InChI

InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2

InChIKey

HHKZCCWKTZRCCL-UHFFFAOYSA-N

Canonic Smiles

OCC(NCCCNC(CO)(CO)CO)(CO)CO

Isomeric Smiles

OCC(CO)(CO)NCCCNC(CO)(CO)CO

计算属性

JChem

LogD (pH = 7.4)

-6.35

LogD (pH = 5.5)

-9.04

Log P

-4.67

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

false

Acid pKa

8.98

极化表面积

145.44

极化性

30.10

摩尔折射率

69.16

LOG S

1.84

数据来源

名称和标识

IUPAC标准名

2-[(3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propyl)amino]-2-(hydroxymethyl)propane-1,3-diol

别名

2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-Propane-1,3-Diol1,3-Bis[tris(hydroxymethyl)methylamino]propaneBIS-TRIS PROPANE1,3-bis[tris(Hydroxymethyl)methyl-amino]-propane2,2'-(Propane-1,3-diyldiimino)bis[2-(hydroxymethyl)propane-1,3-diol]1,3-bis(tris(hydroxymethyl)methylamino)propane2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOLbis-tris propane

IUPAC传统名

bis-tris propane

名称和标识

数据登录号

CAS号

64431-96-5

MDL号

MFCD00004689

PubChem CID

125132

PubChem SID

4650482416096585226697328