(2S)-N-[3-(1H-indol-2-yl)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 347456
• 分子式: C25H24N4O
• 平均质量: 396.48426
• 单一同位素质量: 396.19501141
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)[C@H]2N(Cc3cnccc3)CCC2)ccc1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1cccnc1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H24N4O/c30-25(24-11-5-13-29(24)17-18-6-4-12-26-16-18)27-21-9-3-8-19(14-21)23-15-20-7-1-2-10-22(20)28-23/h1-4,6-10,12,14-16,24,28H,5,11,13,17H2,(H,27,30)/t24-/m0/s1
• InChIKey: SFERGNHXDNXQTK-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[3-(1H-indol-2-yl)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[3-(1H-indol-2-yl)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: N-[3-(1H-indol-2-yl)phenyl]-1-(pyridin-3-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Log P: 3.8929975
• 摩尔折射率: 120.1922 cm^3
• 极化性: 48.33105 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.184832
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2028341
• LogD (pH = 7.4): 3.6852882

Provided by Chembridge

• Log P: 2.42
• LOG S: -2.86
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2