(3S,4R)-1-cyclobutanecarbonyl-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 789298
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: N1(C[C@H]([C@@H](C1)c1ccncc1)C(=O)O)C(=O)C1CCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)C1CCC1
• InChI: InChI=1S/C15H18N2O3/c18-14(11-2-1-3-11)17-8-12(13(9-17)15(19)20)10-4-6-16-7-5-10/h4-7,11-13H,1-3,8-9H2,(H,19,20)/t12-,13+/m0/s1
• InChIKey: OXZBSILOKBBAFF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-cyclobutanecarbonyl-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-cyclobutanecarbonyl-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(cyclobutylcarbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0240874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.660662
• LogD (pH = 7.4): -2.2819366
• Log P: -0.3670572
• 摩尔折射率: 72.2961 cm^3
• 极化性: 28.137716 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -0.47
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3