(3R,4S)-1-(3,5-dimethyl-1H-indole-2-carbonyl)-4-phenylpyrrolidin-3-amine

• ChemBase编号: 822891
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C21H23N3O/c1-13-8-9-19-16(10-13)14(2)20(23-19)21(25)24-11-17(18(22)12-24)15-6-4-3-5-7-15/h3-10,17-18,23H,11-12,22H2,1-2H3/t17-,18+/m1/s1
• InChIKey: HLTJQKVKOOPRAA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(3,5-dimethyl-1H-indole-2-carbonyl)-4-phenylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(3,5-dimethyl-1H-indole-2-carbonyl)-4-phenylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 13.745702
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.1794632
• LogD (pH = 7.4): 1.5007734
• Log P: 3.0811896
• 摩尔折射率: 101.004 cm^3
• 极化性: 39.708065 Å^3
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.28
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 2