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

• ChemBase编号: 585308
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(C(=O)NCC2CN(Cc3c(C)cccc3)CC2)c(c(O)ccc1)C
• Canonical SMILES: Cc1ccccc1CN1CCC(C1)CNC(=O)c1cccc(c1C)O
• InChI: InChI=1S/C21H26N2O2/c1-15-6-3-4-7-18(15)14-23-11-10-17(13-23)12-22-21(25)19-8-5-9-20(24)16(19)2/h3-9,17,24H,10-14H2,1-2H3,(H,22,25)
• InChIKey: GWKSLVXAKNQQIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.000101
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.25439802
• LogD (pH = 7.4): 1.6776572
• Log P: 2.9272203
• 摩尔折射率: 102.2783 cm^3
• 极化性: 38.740597 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: 3.29
• LOG S: -3.9
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5