(3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 510350
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H17N3O5/c21-14-15(22)19-13-5-9(3-4-12(13)18-14)16(23)20-6-10(8-1-2-8)11(7-20)17(24)25/h3-5,8,10-11H,1-2,6-7H2,(H,18,21)(H,19,22)(H,24,25)/t10-,11+/m0/s1
• InChIKey: UPJFIDFAWDMIDQ-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8376389
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3189874
• LogD (pH = 7.4): -2.8987787
• Log P: 0.34688297
• 摩尔折射率: 89.2529 cm^3
• 极化性: 32.450977 Å^3
• 极化表面积: 115.81 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: 3
• Log P: -0.77
• LOG S: -2.36
• 极化表面积: 123.33 Å^2
• 可自由旋转的化学键: 3