(3S,4R)-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 748013
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: N1(C(=O)C2=NNC(=O)CC2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H17N3O4/c20-14-7-6-13(17-18-14)15(21)19-8-11(12(9-19)16(22)23)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,18,20)(H,22,23)/t11-,12+/m0/s1
• InChIKey: CJWCMRDYBBKRDH-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.157625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.89793915
• LogD (pH = 7.4): -2.6009288
• Log P: 0.46093032
• 摩尔折射率: 80.9714 cm^3
• 极化性: 31.021173 Å^3
• 极化表面积: 99.07 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: 5
• 质子供体: 2
• Log P: -1.05
• LOG S: -1.91
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 3