N-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 342422
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-13(21)19-16-8-10-20(12-16)17(22)15-6-4-5-14(11-15)7-9-18(2,3)23/h4-6,11,16,23H,7-10,12H2,1-3H3,(H,19,21)
• InChIKey: LRYKZCDPUOPQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidin-3-yl}acetamide
• 别名: N-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.136327
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9043345
• LogD (pH = 7.4): 0.90433466
• Log P: 0.9043347
• 摩尔折射率: 90.1189 cm^3
• 极化性: 34.44488 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.52
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5