methyl (2S,4R)-4-hydroxy-1-({3-[(3-methylpyridin-2-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxylate

• ChemBase编号: 830037
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)Cc1cc(C(=O)Nc2ncccc2C)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)C(=O)Nc1ncccc1C)O
• InChI: InChI=1S/C20H23N3O4/c1-13-5-4-8-21-18(13)22-19(25)15-7-3-6-14(9-15)11-23-12-16(24)10-17(23)20(26)27-2/h3-9,16-17,24H,10-12H2,1-2H3,(H,21,22,25)/t16-,17+/m1/s1
• InChIKey: KJEJLLOKCIRWNE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-hydroxy-1-({3-[(3-methylpyridin-2-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-hydroxy-1-({3-[(3-methylpyridin-2-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-hydroxy-1-(3-{[(3-methylpyridin-2-yl)amino]carbonyl}benzyl)pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.928094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5890372
• LogD (pH = 7.4): 1.9824628
• Log P: 1.9906673
• 摩尔折射率: 102.7899 cm^3
• 极化性: 38.890343 Å^3
• 极化表面积: 91.76 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: 6
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.75
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6