3-[(dimethylamino)methyl]-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase编号: 434092
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: C1(CN(Cc2ccc(CCC(O)(C)C)cc2)CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H32N2O2/c1-18(2,22)10-9-16-5-7-17(8-6-16)13-21-12-11-19(23,15-21)14-20(3)4/h5-8,22-23H,9-15H2,1-4H3
• InChIKey: YLVZZZZXXDCLBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[4-(3-hydroxy-3-methylbutyl)benzyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.985173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3226595
• LogD (pH = 7.4): -0.63547695
• Log P: 1.7781875
• 摩尔折射率: 96.5972 cm^3
• 极化性: 37.762398 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -1.73
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7