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

• ChemBase编号: 483621
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)C)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc2c1ccn2C)CC
• InChI: InChI=1S/C20H29N3O3/c1-3-22(9-10-24)11-15-12-23(13-16(15)14-25)20(26)18-5-4-6-19-17(18)7-8-21(19)2/h4-8,15-16,24-25H,3,9-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: MNPNOEVKBFIBPT-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(1-methyl-1H-indole-4-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(1-methylindole-4-carbonyl)pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-[ethyl({(3R*,4R*)-4-(hydroxymethyl)-1-[(1-methyl-1H-indol-4-yl)carbonyl]pyrrolidin-3-yl}methyl)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): -3.001874
• LogD (pH = 7.4): -1.5572612
• Log P: 0.31462812
• 摩尔折射率: 103.8247 cm^3
• 极化性: 40.580006 Å^3
• 极化表面积: 68.94 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: -0.14
• LOG S: -3.01
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 7