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

• ChemBase编号: 645303
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)C)cn(c2c1cccc2)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H27N3O/c1-16-9-11-17(12-10-16)19-14-26(15-22(19)24(2)3)23(27)20-13-25(4)21-8-6-5-7-18(20)21/h5-13,19,22H,14-15H2,1-4H3/t19-,22+/m0/s1
• InChIKey: YPFIUIBYRTVBTL-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-(1-methyl-1H-indole-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-(1-methylindole-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-[(1-methyl-1H-indol-3-yl)carbonyl]-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): 0.77712834
• LogD (pH = 7.4): 2.5204923
• Log P: 3.6870716
• 摩尔折射率: 111.0513 cm^3
• 极化性: 43.398537 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: 2.62
• LOG S: -4.07
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3