(2S,4S)-1-methyl-4-(4-oxo-3,4-dihydrophthalazine-1-amido)pyrrolidine-2-carboxylic acid

• ChemBase编号: 516467
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)O
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)O)NC(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C15H16N4O4/c1-19-7-8(6-11(19)15(22)23)16-14(21)12-9-4-2-3-5-10(9)13(20)18-17-12/h2-5,8,11H,6-7H2,1H3,(H,16,21)(H,18,20)(H,22,23)/t8-,11-/m0/s1
• InChIKey: YENYPEDOTCWSJJ-KWQFWETISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-methyl-4-(4-oxo-3,4-dihydrophthalazine-1-amido)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-1-methyl-4-(4-oxo-3H-phthalazine-1-amido)pyrrolidine-2-carboxylic acid
• 别名: (4S)-1-methyl-4-{[(4-oxo-3,4-dihydrophthalazin-1-yl)carbonyl]amino}-L-proline

理论计算性质

JChem

• Acid pKa: 0.9417692
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8608043
• LogD (pH = 7.4): -2.8835294
• Log P: -2.8606203
• 摩尔折射率: 80.9257 cm^3
• 极化性: 30.49921 Å^3
• 极化表面积: 111.1 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: 3
• Log P: -0.28
• LOG S: -4.65
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 3