N-[(3S,4R)-1-(1H-indole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 668773
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H23N3O2/c1-14-3-5-16(6-4-14)19-12-25(13-21(19)24-15(2)26)22(27)18-7-8-20-17(11-18)9-10-23-20/h3-11,19,21,23H,12-13H2,1-2H3,(H,24,26)/t19-,21+/m0/s1
• InChIKey: CLZMBDAASXVZPF-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1H-indole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(1H-indole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(1H-indol-5-ylcarbonyl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.489848
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4666138
• LogD (pH = 7.4): 2.4666138
• Log P: 2.4666138
• 摩尔折射率: 105.5291 cm^3
• 极化性: 41.2624 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 1.9
• LOG S: -3.46
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3