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

• ChemBase编号: 492337
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)C)sc2c(c1C)cccc2
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1sc2c(c1C)cccc2)C
• InChI: InChI=1S/C19H26N2O3S/c1-13-16-5-3-4-6-17(16)25-18(13)19(24)21-10-14(15(11-21)12-23)9-20(2)7-8-22/h3-6,14-15,22-23H,7-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: WNQLBBSWBRTCPR-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0422866
• LogD (pH = 7.4): -0.44761154
• Log P: 1.1572677
• 摩尔折射率: 101.2583 cm^3
• 极化性: 39.71099 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.17
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6