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

• ChemBase编号: 362017
• 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)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C17H26N2O3/c1-13-10-19(12-17(13,2)21)11-16(20)18-9-8-14-4-6-15(22-3)7-5-14/h4-7,13,21H,8-12H2,1-3H3,(H,18,20)/t13-,17+/m1/s1
• InChIKey: QPXUSEKGEQEJPL-DYVFJYSZSA-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-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• 别名: 2-[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.360579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5145627
• LogD (pH = 7.4): 0.25023976
• Log P: 0.95834935
• 摩尔折射率: 86.5359 cm^3
• 极化性: 33.885574 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: 1.99
• LOG S: -3.13
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6