(3S,4R)-1-(1,7-dimethyl-1H-indole-2-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 565099
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C24H29N3O/c1-16-9-11-18(12-10-16)20-14-27(15-22(20)25(3)4)24(28)21-13-19-8-6-7-17(2)23(19)26(21)5/h6-13,20,22H,14-15H2,1-5H3/t20-,22+/m0/s1
• InChIKey: BCOXWNPDBQGWKJ-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1,7-dimethyl-1H-indole-2-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(1,7-dimethylindole-2-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.210575
• LogD (pH = 7.4): 2.953945
• Log P: 4.120494
• 摩尔折射率: 115.97 cm^3
• 极化性: 45.164734 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.25
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3