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

• ChemBase编号: 785891
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C1(C(=O)NC(CC2Cc3c(C2)cccc3)(C)C)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NC(CC1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C20H28N2O2/c1-4-22-13-17(11-18(22)23)19(24)21-20(2,3)12-14-9-15-7-5-6-8-16(15)10-14/h5-8,14,17H,4,9-13H2,1-3H3,(H,21,24)
• InChIKey: XRQLCTSKYWQIPO-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]-1-ethyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]-1-ethyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.780269
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2878292
• LogD (pH = 7.4): 2.2878294
• Log P: 2.2878294
• 摩尔折射率: 95.5212 cm^3
• 极化性: 36.91324 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: 2.59
• LOG S: -3.81
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5