N-ethyl-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 551422
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C1(C(=O)NCC)CN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-4-20-18(22)17-10-12-21(14-17)13-16-7-5-15(6-8-16)9-11-19(2,3)23/h5-8,17,23H,4,9-14H2,1-3H3,(H,20,22)
• InChIKey: VZGNCJLLVSNHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-[4-(3-hydroxy-3-methylbutyl)benzyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.277562
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1785074
• LogD (pH = 7.4): 0.27021962
• Log P: 2.1356652
• 摩尔折射率: 94.924 cm^3
• 极化性: 36.81667 Å^3
• 极化表面积: 52.57 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: 1.53
• LOG S: -2.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7