(2R,4S)-4-hydroxy-1-(2-methyl-1,8-naphthyridine-3-carbonyl)piperidine-2-carboxylic acid

• ChemBase编号: 781186
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: N1(C(=O)c2c(nc3c(c2)cccn3)C)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1cc2cccnc2nc1C
• InChI: InChI=1S/C16H17N3O4/c1-9-12(7-10-3-2-5-17-14(10)18-9)15(21)19-6-4-11(20)8-13(19)16(22)23/h2-3,5,7,11,13,20H,4,6,8H2,1H3,(H,22,23)/t11-,13+/m0/s1
• InChIKey: FLDYSMYMTASSJC-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-(2-methyl-1,8-naphthyridine-3-carbonyl)piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-(2-methyl-1,8-naphthyridine-3-carbonyl)piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-[(2-methyl-1,8-naphthyridin-3-yl)carbonyl]piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4330807
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3809264
• LogD (pH = 7.4): -3.7188888
• Log P: -0.3244056
• 摩尔折射率: 82.4127 cm^3
• 极化性: 31.483858 Å^3
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.21
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 2