N-[(3S,4R)-1-[(1-methyl-1H-indol-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 741427
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C23H27N3O/c1-16-8-10-18(11-9-16)21-14-26(15-22(21)24-17(2)27)13-20-12-19-6-4-5-7-23(19)25(20)3/h4-12,21-22H,13-15H2,1-3H3,(H,24,27)/t21-,22+/m0/s1
• InChIKey: NDULVVMRKQYOAI-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(1-methyl-1H-indol-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(1-methylindol-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(1-methyl-1H-indol-2-yl)methyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.029001
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.23017757
• LogD (pH = 7.4): 1.9362949
• Log P: 3.2536952
• 摩尔折射率: 109.9742 cm^3
• 极化性: 43.613693 Å^3
• 极化表面积: 37.27 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: 1
• Log P: 3.43
• LOG S: -4.76
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4