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

• ChemBase编号: 358586
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(C[C@@]([C@@H](C1)C)(O)C)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CN1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C16H24N2O3/c1-12-9-18(11-16(12,2)20)10-15(19)17-8-13-6-4-5-7-14(13)21-3/h4-7,12,20H,8-11H2,1-3H3,(H,17,19)/t12-,16+/m1/s1
• InChIKey: CTXZPTGSQBEEJO-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6200264
• LogD (pH = 7.4): 0.11371378
• Log P: 0.66968817
• 摩尔折射率: 81.7809 cm^3
• 极化性: 32.043686 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.48
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5