4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 605798
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(CC(CNC(=O)c2ccc(C#CC(O)(C)C)cc2)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(C1)CNC(=O)c1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C20H28N2O2/c1-15(2)22-12-10-17(14-22)13-21-19(23)18-7-5-16(6-8-18)9-11-20(3,4)24/h5-8,15,17,24H,10,12-14H2,1-4H3,(H,21,23)
• InChIKey: GKGOZNDKIDZENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1-isopropylpyrrolidin-3-yl)methyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1-isopropylpyrrolidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.687135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0931251
• LogD (pH = 7.4): 0.13542809
• Log P: 2.308986
• 摩尔折射率: 96.2746 cm^3
• 极化性: 37.410023 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.97
• LOG S: -4.13
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6