(3S,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 475350
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: [C@@H]1([C@@H](CN(c2nc(ncc2)C)C1)C1CC1)C(=O)O
• Canonical SMILES: Cc1nccc(n1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C13H17N3O2/c1-8-14-5-4-12(15-8)16-6-10(9-2-3-9)11(7-16)13(17)18/h4-5,9-11H,2-3,6-7H2,1H3,(H,17,18)/t10-,11+/m0/s1
• InChIKey: KKGYSTCYDXQTCT-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(2-methyl-4-pyrimidinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9314647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24509038
• LogD (pH = 7.4): -1.1838188
• Log P: -0.2054829
• 摩尔折射率: 67.5347 cm^3
• 极化性: 25.260979 Å^3
• 极化表面积: 66.32 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: 0.69
• LOG S: -1.2
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3