4-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 618934
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: C(=O)(N(CC1CN(CC(C)C)CC1)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CC(CN1CCC(C1)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C)C
• InChI: InChI=1S/C22H36N2O2/c1-17(2)14-24-13-11-19(16-24)15-23(5)21(25)20-8-6-18(7-9-20)10-12-22(3,4)26/h6-9,17,19,26H,10-16H2,1-5H3
• InChIKey: RBTMVANAXFYKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[(1-isobutyl-3-pyrrolidinyl)methyl]-N-methylbenzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.08

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.385125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1871526
• LogD (pH = 7.4): 0.7999209
• Log P: 3.262968
• 摩尔折射率: 109.4722 cm^3
• 极化性: 42.1298 Å^3
• 极化表面积: 43.78 Å^2