(3S,4R)-1-(1H-indole-6-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 622730
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)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)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C22H25N3O/c1-15-4-6-16(7-5-15)19-13-25(14-21(19)24(2)3)22(26)18-9-8-17-10-11-23-20(17)12-18/h4-12,19,21,23H,13-14H2,1-3H3/t19-,21+/m0/s1
• InChIKey: QGDCAFYXDSRLDL-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1H-indole-6-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(1H-indole-6-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(1H-indol-6-ylcarbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 15.055413
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.553452
• LogD (pH = 7.4): 2.2968159
• Log P: 3.4633956
• 摩尔折射率: 106.1546 cm^3
• 极化性: 41.631153 Å^3
• 极化表面积: 39.34 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: 1
• Log P: 2.22
• LOG S: -3.63
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3