2-({[(3R,4R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol

• ChemBase编号: 440535
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1)c(C)c([nH]2)C)CC
• InChI: InChI=1S/C21H31N3O3/c1-4-23(7-8-25)10-17-11-24(12-18(17)13-26)21(27)16-5-6-20-19(9-16)14(2)15(3)22-20/h5-6,9,17-18,22,25-26H,4,7-8,10-13H2,1-3H3/t17-,18-/m1/s1
• InChIKey: ZOLWCKGVVKHSHJ-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.19035
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5125673
• LogD (pH = 7.4): -1.0679545
• Log P: 0.80393475
• 摩尔折射率: 109.1189 cm^3
• 极化性: 42.34126 Å^3
• 极化表面积: 79.8 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: 3
• Log P: 0.38
• LOG S: -2.25
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7