3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide

• ChemBase编号: 442994
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C[C@@]([C@@H](C1)C)(O)C)CCC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CCN1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C17H26N2O3/c1-13-11-19(12-17(13,2)21)9-8-16(20)18-10-14-6-4-5-7-15(14)22-3/h4-7,13,21H,8-12H2,1-3H3,(H,18,20)/t13-,17+/m1/s1
• InChIKey: FBTRHGFFEOTVKR-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
• 别名: 3-[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]-N-(2-methoxybenzyl)propanamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.4988623
• LogD (pH = 7.4): -1.2830963
• Log P: 0.9067009
• 摩尔折射率: 86.4803 cm^3
• 极化性: 33.8838 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
• Acid pKa: 14.3647375
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 1.09
• LOG S: -2.37
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4