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

• ChemBase编号: 528768
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C17H17N3O5/c1-25-14-5-3-2-4-10(14)11-8-20(9-12(11)17(23)24)16(22)13-6-19-15(21)7-18-13/h2-7,11-12H,8-9H2,1H3,(H,19,21)(H,23,24)/t11-,12+/m0/s1
• InChIKey: KMJDCRVMGRJWIV-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3938022
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4553361
• LogD (pH = 7.4): -2.7684433
• Log P: 0.63819087
• 摩尔折射率: 87.1951 cm^3
• 极化性: 33.19815 Å^3
• 极化表面积: 112.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.95
• 极化表面积: 112.85 Å^2
• 可自由旋转的化学键: 4