N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 732695
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)CC(C1)CN(C(=O)c1cc(CCC(O)(C)C)ccc1)C)C(C)(C)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N(CC1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C22H34N2O3/c1-21(2,3)24-15-17(13-19(24)25)14-23(6)20(26)18-9-7-8-16(12-18)10-11-22(4,5)27/h7-9,12,17,27H,10-11,13-15H2,1-6H3
• InChIKey: FHQFTBWFTLLFOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1207242
• LogD (pH = 7.4): 2.1207244
• Log P: 2.1207244
• 摩尔折射率: 109.1591 cm^3
• 极化性: 41.80372 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.42
• LOG S: -3.14
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7