1-cyclopropyl-N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 628300
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(=O)CC(C(=O)NC(CC2Cc3c(C2)cccc3)(C)C)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NC(CC1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C21H28N2O2/c1-21(2,12-14-9-15-5-3-4-6-16(15)10-14)22-20(25)17-11-19(24)23(13-17)18-7-8-18/h3-6,14,17-18H,7-13H2,1-2H3,(H,22,25)
• InChIKey: NEXVKBVWLHLNIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.717413
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3965857
• LogD (pH = 7.4): 2.396586
• Log P: 2.396586
• 摩尔折射率: 97.9838 cm^3
• 极化性: 38.02617 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.75
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5