(3R,4S)-1-(4-chloro-1-methyl-1H-indole-2-carbonyl)-4-(3-methoxyphenyl)pyrrolidin-3-amine

• ChemBase编号: 659227
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)N1C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1cc2c(n1C)cccc2Cl
• InChI: InChI=1S/C21H22ClN3O2/c1-24-19-8-4-7-17(22)15(19)10-20(24)21(26)25-11-16(18(23)12-25)13-5-3-6-14(9-13)27-2/h3-10,16,18H,11-12,23H2,1-2H3/t16-,18+/m1/s1
• InChIKey: LRQWRHHMFQNRTH-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(4-chloro-1-methyl-1H-indole-2-carbonyl)-4-(3-methoxyphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(4-chloro-1-methylindole-2-carbonyl)-4-(3-methoxyphenyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(4-chloro-1-methyl-1H-indol-2-yl)carbonyl]-4-(3-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17157242
• LogD (pH = 7.4): 1.1643506
• Log P: 2.7243965
• 摩尔折射率: 107.0863 cm^3
• 极化性: 42.279366 Å^3
• 极化表面积: 60.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.64
• 极化表面积: 60.49 Å^2
• 可自由旋转的化学键: 3