N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 363861
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CC(C(=O)NCc2c(cc3c(c2)CCC3)OC)C1)CC(C)C
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)C1CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C20H28N2O3/c1-13(2)11-22-12-17(9-19(22)23)20(24)21-10-16-7-14-5-4-6-15(14)8-18(16)25-3/h7-8,13,17H,4-6,9-12H2,1-3H3,(H,21,24)
• InChIKey: FXZUSANWYKNNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isobutyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.532869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2582426
• LogD (pH = 7.4): 2.2582428
• Log P: 2.2582428
• 摩尔折射率: 97.6606 cm^3
• 极化性: 37.588833 Å^3
• 极化表面积: 58.64 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: 3.79
• LOG S: -4.95
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6