(3S,4R)-1-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 437276
• 分子式: C17H16N2O5
• 平均质量: 328.31934
• 单一同位素质量: 328.10592162
• SMILES: N1(C(=O)c2cc(=O)cc(o2)C)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: Cc1cc(=O)cc(o1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C17H16N2O5/c1-10-6-12(20)7-15(24-10)16(21)19-8-13(14(9-19)17(22)23)11-2-4-18-5-3-11/h2-7,13-14H,8-9H2,1H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: CSISCJJXVPQNNV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(6-methyl-4-oxopyran-2-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(6-methyl-4-oxo-4H-pyran-2-yl)carbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8380115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3529705
• LogD (pH = 7.4): -2.9420824
• Log P: -0.8411513
• 摩尔折射率: 86.7121 cm^3
• 极化性: 32.153362 Å^3
• 极化表面积: 96.8 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: 6
• 质子供体: 1
• Log P: -0.64
• LOG S: -1.06
• 极化表面积: 100.71 Å^2
• 可自由旋转的化学键: 3