N-(1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 587030
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(CC(NC(=O)C)CC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-14(21)19-17-9-11-20(13-17)12-16-6-4-15(5-7-16)8-10-18(2,3)22/h4-7,17,22H,8-13H2,1-3H3,(H,19,21)
• InChIKey: GDRUNQYEMZKOGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N-{1-[4-(3-hydroxy-3-methylbutyl)benzyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.265808
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1822119
• LogD (pH = 7.4): 0.58874655
• Log P: 1.547739
• 摩尔折射率: 89.7898 cm^3
• 极化性: 34.973156 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 1.0
• LOG S: -2.27
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6