(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-hydroxypyrazine-2-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 658990
• 分子式: C17H15N3O6
• 平均质量: 357.3175
• 单一同位素质量: 357.09608522
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H15N3O6/c21-15-5-18-12(4-19-15)16(22)20-6-10(11(7-20)17(23)24)9-1-2-13-14(3-9)26-8-25-13/h1-5,10-11H,6-8H2,(H,19,21)(H,23,24)/t10-,11+/m0/s1
• InChIKey: ZIOJDMSNGKCFAD-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-hydroxypyrazine-2-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-hydroxypyrazine-2-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(5-hydroxypyrazin-2-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.145745
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.9090204
• LogD (pH = 7.4): -3.0375729
• Log P: 0.41909564
• 摩尔折射率: 86.4988 cm^3
• 极化性: 33.220043 Å^3
• 极化表面积: 122.08 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: 8
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.01
• 极化表面积: 122.08 Å^2
• 可自由旋转的化学键: 3