(3R,4R)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-1-carboxamide

• ChemBase编号: 835765
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(C(=O)NCc2ccc(cc2)OC)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C15H22N2O3/c1-11-9-17(10-15(11,2)19)14(18)16-8-12-4-6-13(20-3)7-5-12/h4-7,11,19H,8-10H2,1-3H3,(H,16,18)/t11-,15+/m1/s1
• InChIKey: OXRBLTMPFWDBIC-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-3-hydroxy-N-(4-methoxybenzyl)-3,4-dimethyl-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.287915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.89199615
• LogD (pH = 7.4): 0.8919962
• Log P: 0.89199626
• 摩尔折射率: 76.822 cm^3
• 极化性: 29.819384 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.14
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3