3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 430643
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: C(=O)(N(CC1C(N(CC1)C)(C)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)CC1CCN(C1(C)C)C
• InChI: InChI=1S/C21H34N2O2/c1-20(2,25)12-10-16-8-7-9-17(14-16)19(24)22(5)15-18-11-13-23(6)21(18,3)4/h7-9,14,18,25H,10-13,15H2,1-6H3
• InChIKey: SGZHBIJYPBJRRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(1,2,2-trimethyl-3-pyrrolidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.68278223
• LogD (pH = 7.4): 0.55829597
• Log P: 2.7158167
• 摩尔折射率: 104.785 cm^3
• 极化性: 40.285873 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.26
• LOG S: -3.66
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6