(3S,4S)-1-(3-cyano-6-methylpyridin-2-yl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 433087
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: N1(c2c(C#N)ccc(n2)C)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: N#Cc1ccc(nc1N1C[C@H]([C@@H](C1)C(C)C)C(=O)O)C
• InChI: InChI=1S/C15H19N3O2/c1-9(2)12-7-18(8-13(12)15(19)20)14-11(6-16)5-4-10(3)17-14/h4-5,9,12-13H,7-8H2,1-3H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: HMSJFQPDVVCKLD-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(3-cyano-6-methylpyridin-2-yl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(3-cyano-6-methylpyridin-2-yl)-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(3-cyano-6-methyl-2-pyridinyl)-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8775175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13967924
• LogD (pH = 7.4): -1.147949
• Log P: 1.3886124
• 摩尔折射率: 76.2044 cm^3
• 极化性: 28.698069 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: 2.19
• LOG S: -2.93
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 3