(3S,4S)-4-cyclopropyl-1-[2-(pyrazin-2-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 633412
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: N1(C(=O)Cc2nccnc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)Cc1nccnc1
• InChI: InChI=1S/C14H17N3O3/c18-13(5-10-6-15-3-4-16-10)17-7-11(9-1-2-9)12(8-17)14(19)20/h3-4,6,9,11-12H,1-2,5,7-8H2,(H,19,20)/t11-,12+/m0/s1
• InChIKey: WBLUOOVFJCJEEI-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[2-(pyrazin-2-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[2-(pyrazin-2-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(pyrazin-2-ylacetyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6932456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1866918
• LogD (pH = 7.4): -3.6892138
• Log P: -0.38080677
• 摩尔折射率: 69.7413 cm^3
• 极化性: 27.281061 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.01
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4