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

• ChemBase编号: 850632
• 分子式: C18H19N3O6
• 平均质量: 373.35996
• 单一同位素质量: 373.12738534
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C18H19N3O6/c1-26-14-5-3-4-10(16(14)27-2)11-8-21(9-12(11)18(24)25)17(23)13-6-20-15(22)7-19-13/h3-7,11-12H,8-9H2,1-2H3,(H,20,22)(H,24,25)/t11-,12+/m0/s1
• InChIKey: FKRJNXOAQCXKHU-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3294425
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.6743867
• LogD (pH = 7.4): -2.941337
• Log P: 0.48051962
• 摩尔折射率: 93.6583 cm^3
• 极化性: 35.75173 Å^3
• 极化表面积: 122.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.25
• LOG S: -3.02
• 极化表面积: 122.08 Å^2
• 可自由旋转的化学键: 5