2-({[(3R,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 591764
• 分子式: C18H25ClN2O2S
• 平均质量: 368.9213
• 单一同位素质量: 368.13252673
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1sc2c(c1Cl)cccc2)C
• InChI: InChI=1S/C18H25ClN2O2S/c1-20(6-7-22)8-13-9-21(10-14(13)12-23)11-17-18(19)15-4-2-3-5-16(15)24-17/h2-5,13-14,22-23H,6-12H2,1H3/t13-,14-/m1/s1
• InChIKey: XGMRVWJBTHAYQD-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(3-chloro-1-benzothien-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.196151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1026554
• LogD (pH = 7.4): -0.4271818
• Log P: 1.8912953
• 摩尔折射率: 100.6928 cm^3
• 极化性: 40.35926 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -3.66
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7