(3S,4S)-1-(5-cyanopyridin-2-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 623033
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: [C@@H]1([C@@H](CN(C1)c1ncc(C#N)cc1)C1CC1)C(=O)O
• Canonical SMILES: N#Cc1ccc(nc1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H15N3O2/c15-5-9-1-4-13(16-6-9)17-7-11(10-2-3-10)12(8-17)14(18)19/h1,4,6,10-12H,2-3,7-8H2,(H,18,19)/t11-,12+/m0/s1
• InChIKey: GLSTZOBTXRRVPF-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-cyanopyridin-2-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(5-cyanopyridin-2-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(5-cyano-2-pyridinyl)-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5590556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24537525
• LogD (pH = 7.4): -1.6391239
• Log P: 1.4930148
• 摩尔折射率: 69.8107 cm^3
• 极化性: 26.216991 Å^3
• 极化表面积: 77.22 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: 1.45
• LOG S: -2.19
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 3