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

• ChemBase编号: 348026
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(C(=O)CC(C(=O)NC(CC2Cc3c(C2)cccc3)(C)C)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NC(CC1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C24H29N3O2/c1-24(2,14-18-11-19-5-3-4-6-20(19)12-18)26-23(29)21-13-22(28)27(16-21)15-17-7-9-25-10-8-17/h3-10,18,21H,11-16H2,1-2H3,(H,26,29)
• InChIKey: VIFWCGXMYCVLLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.445744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3282182
• LogD (pH = 7.4): 2.4362025
• Log P: 2.437822
• 摩尔折射率: 113.2283 cm^3
• 极化性: 43.76502 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.69
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6