N-(2,3-dihydro-1H-inden-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 365958
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(C(=O)CC(C(=O)NC2Cc3c(C2)cccc3)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H21N3O2/c24-19-11-17(13-23(19)12-14-5-7-21-8-6-14)20(25)22-18-9-15-3-1-2-4-16(15)10-18/h1-8,17-18H,9-13H2,(H,22,25)
• InChIKey: CHXQYFGRBORKDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.267971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.949439
• LogD (pH = 7.4): 1.0574231
• Log P: 1.0590428
• 摩尔折射率: 94.7625 cm^3
• 极化性: 36.5493 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.14
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4