(3S,4S)-4-cyclopropyl-1-(6-cyclopropylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 663324
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: [C@@H]1([C@@H](CN(c2cc(C3CC3)ncn2)C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C15H19N3O2/c19-15(20)12-7-18(6-11(12)9-1-2-9)14-5-13(10-3-4-10)16-8-17-14/h5,8-12H,1-4,6-7H2,(H,19,20)/t11-,12+/m0/s1
• InChIKey: RGCBTCOXSYLBJY-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(6-cyclopropylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(6-cyclopropylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(6-cyclopropyl-4-pyrimidinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9361956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30892116
• LogD (pH = 7.4): -1.0488145
• Log P: 0.4591674
• 摩尔折射率: 74.901 cm^3
• 极化性: 28.207361 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.05
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4