N-(2-chloro-5-methylphenyl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 578272
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: C(=O)(Nc1c(ccc(c1)C)Cl)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cccc(c1)C(=O)Nc1cc(C)ccc1Cl
• InChI: InChI=1S/C19H21ClN2O2/c1-13-5-6-17(20)18(9-13)21-19(24)15-4-2-3-14(10-15)11-22-8-7-16(23)12-22/h2-6,9-10,16,23H,7-8,11-12H2,1H3,(H,21,24)/t16-/m0/s1
• InChIKey: LALMWLKMGZHPBH-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-5-methylphenyl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(2-chloro-5-methylphenyl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• 别名: N-(2-chloro-5-methylphenyl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.361175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0524939
• LogD (pH = 7.4): 2.79481
• Log P: 3.3820932
• 摩尔折射率: 98.8391 cm^3
• 极化性: 37.193226 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4