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

• ChemBase编号: 703858
• 分子式: C16H23ClN2O2
• 平均质量: 310.81902
• 单一同位素质量: 310.14480567
• SMILES: C(=O)(c1cc(c(cc1)O)Cl)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C16H23ClN2O2/c1-11(2)9-19-6-5-12(10-19)8-18-16(21)13-3-4-15(20)14(17)7-13/h3-4,7,11-12,20H,5-6,8-10H2,1-2H3,(H,18,21)
• InChIKey: XBMHCDGMOWNCKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.9402204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.022022922
• LogD (pH = 7.4): 1.2329731
• Log P: 1.322254
• 摩尔折射率: 86.1323 cm^3
• 极化性: 33.030388 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.14
• LOG S: -3.57
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5