1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(1-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 452192
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: N1(C(=O)Cc2cn(c3c2cccc3)C)C[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)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C24H29N3O/c1-17-9-11-18(12-10-17)21-15-27(16-23(21)25(2)3)24(28)13-19-14-26(4)22-8-6-5-7-20(19)22/h5-12,14,21,23H,13,15-16H2,1-4H3/t21-,23+/m0/s1
• InChIKey: OFGYAEUMZYMZOD-JTHBVZDNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(1-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(1-methylindol-3-yl)ethanone
• 别名: (3S*,4R*)-N,N-dimethyl-1-[(1-methyl-1H-indol-3-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.75692713
• LogD (pH = 7.4): 2.5001998
• Log P: 3.667237
• 摩尔折射率: 115.1027 cm^3
• 极化性: 45.46088 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.03
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4