1-[(3-{[3-(hydroxymethyl)-2-methylphenyl]carbamoyl}phenyl)methyl]-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 840023
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(Nc1c(c(CO)ccc1)C)c1cc(CN2CC(C(=O)NC)CC2)ccc1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1cccc(c1)C(=O)Nc1cccc(c1C)CO
• InChI: InChI=1S/C22H27N3O3/c1-15-19(14-26)7-4-8-20(15)24-22(28)17-6-3-5-16(11-17)12-25-10-9-18(13-25)21(27)23-2/h3-8,11,18,26H,9-10,12-14H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: JEKYBGCMCOSVQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[3-(hydroxymethyl)-2-methylphenyl]carbamoyl}phenyl)methyl]-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-[(3-{[3-(hydroxymethyl)-2-methylphenyl]carbamoyl}phenyl)methyl]-N-methylpyrrolidine-3-carboxamide
• 别名: 1-[3-({[3-(hydroxymethyl)-2-methylphenyl]amino}carbonyl)benzyl]-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.981211
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8748722
• LogD (pH = 7.4): 0.8849179
• Log P: 1.9537818
• 摩尔折射率: 112.3371 cm^3
• 极化性: 42.048016 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 0.56
• LOG S: -2.46
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6