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

• ChemBase编号: 491101
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C2(CNC(=O)c3cc(CCC(O)(C)C)ccc3)CCCC2)CCCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCC1(CCCC1)N1CCCC1
• InChI: InChI=1S/C22H34N2O2/c1-21(2,26)13-10-18-8-7-9-19(16-18)20(25)23-17-22(11-3-4-12-22)24-14-5-6-15-24/h7-9,16,26H,3-6,10-15,17H2,1-2H3,(H,23,25)
• InChIKey: WTANLWBMYKGWNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.871548
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.0578625
• LogD (pH = 7.4): 1.422214
• Log P: 3.4135065
• 摩尔折射率: 107.1249 cm^3
• 极化性: 41.39742 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.38
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7