5-[(3S,4R)-4-amino-3-methoxypiperidine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 341870
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)O)C(=O)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cn(cc(c1=O)C(=O)O)C(C)C
• InChI: InChI=1S/C16H23N3O5/c1-9(2)19-6-10(14(20)11(7-19)16(22)23)15(21)18-5-4-12(17)13(8-18)24-3/h6-7,9,12-13H,4-5,8,17H2,1-3H3,(H,22,23)/t12-,13+/m1/s1
• InChIKey: WLEQIVVWOOZCMF-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-4-amino-3-methoxypiperidine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 5-[(3S,4R)-4-amino-3-methoxypiperidine-1-carbonyl]-1-isopropyl-4-oxopyridine-3-carboxylic acid
• 别名: 5-{[(3S*,4R*)-4-amino-3-methoxypiperidin-1-yl]carbonyl}-1-isopropyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.613949
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8579931
• LogD (pH = 7.4): -2.8614678
• Log P: -2.8550434
• 摩尔折射率: 87.0728 cm^3
• 极化性: 33.500797 Å^3
• 极化表面积: 113.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.66
• LOG S: -1.55
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 4