N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 445304
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C(=O)(N(CC1(CN(CC1)C)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN1CCC(C1)(C)CN(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H32N2O2/c1-19(2,24)10-9-16-7-6-8-17(13-16)18(23)22(5)15-20(3)11-12-21(4)14-20/h6-8,13,24H,9-12,14-15H2,1-5H3
• InChIKey: XLSAVRCWCRCXIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-[(1,3-dimethyl-3-pyrrolidinyl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.61703587
• LogD (pH = 7.4): 1.0336443
• Log P: 2.5110166
• 摩尔折射率: 100.0709 cm^3
• 极化性: 38.44218 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: 1.77
• LOG S: -3.14
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6