N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 436129
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1cc(CCC(O)(C)C)ccc1)C1CCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H32N2O3/c1-22(2,27)11-10-16-6-5-7-18(12-16)21(26)23-14-17-13-20(25)24(15-17)19-8-3-4-9-19/h5-7,12,17,19,27H,3-4,8-11,13-15H2,1-2H3,(H,23,26)
• InChIKey: SAXCURZJCKBIEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[(1-cyclopentyl-5-oxo-3-pyrrolidinyl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.885957
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1977901
• LogD (pH = 7.4): 2.1977906
• Log P: 2.1977906
• 摩尔折射率: 106.87 cm^3
• 极化性: 41.077232 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.73
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7