(2S,4R)-4-hydroxy-N-methyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 674553
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)([C@H]1NC[C@@H](C1)O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C19H22N2O3/c1-21(19(23)18-11-15(22)12-20-18)13-14-7-9-17(10-8-14)24-16-5-3-2-4-6-16/h2-10,15,18,20,22H,11-13H2,1H3/t15-,18+/m1/s1
• InChIKey: LBXXWGUZCAUPQP-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-hydroxy-N-methyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-hydroxy-N-methyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-hydroxy-N-methyl-N-(4-phenoxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.475722
• LogD (pH = 7.4): -0.11420527
• Log P: 1.6203308
• 摩尔折射率: 91.8512 cm^3
• 极化性: 36.167328 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: 1.52
• LOG S: -2.88
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5