2-({[(3R,4R)-1-(5-chloro-2-methylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol

• ChemBase编号: 659623
• 分子式: C18H27ClN2O3
• 平均质量: 354.87158
• 单一同位素质量: 354.17102041
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)C)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(Cl)ccc1C)CC
• InChI: InChI=1S/C18H27ClN2O3/c1-3-20(6-7-22)9-14-10-21(11-15(14)12-23)18(24)17-8-16(19)5-4-13(17)2/h4-5,8,14-15,22-23H,3,6-7,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: BVOQZQYOJCKABP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(5-chloro-2-methylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(5-chloro-2-methylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(5-chloro-2-methylbenzoyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.206846
• LogD (pH = 7.4): -0.76223326
• Log P: 1.1096561
• 摩尔折射率: 97.6875 cm^3
• 极化性: 37.26262 Å^3
• 极化表面积: 64.01 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: 0.79
• LOG S: -2.46
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7