2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 678829
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C1(c2c(C)cccc2)(CN(CC(=O)NCc2c(OC)cccc2)CC1)O
• Canonical SMILES: COc1ccccc1CNC(=O)CN1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C21H26N2O3/c1-16-7-3-5-9-18(16)21(25)11-12-23(15-21)14-20(24)22-13-17-8-4-6-10-19(17)26-2/h3-10,25H,11-15H2,1-2H3,(H,22,24)
• InChIKey: YFTKEMRHZYVQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.669804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31016853
• LogD (pH = 7.4): 1.8342003
• Log P: 2.0714512
• 摩尔折射率: 102.2697 cm^3
• 极化性: 39.713108 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.93
• LOG S: -4.28
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6