(3S,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 765859
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)nc(cc(n1)C)NC
• Canonical SMILES: CNc1cc(C)nc(n1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H20N4O2/c1-8-5-12(15-2)17-14(16-8)18-6-10(9-3-4-9)11(7-18)13(19)20/h5,9-11H,3-4,6-7H2,1-2H3,(H,19,20)(H,15,16,17)/t10-,11+/m0/s1
• InChIKey: SBDLHUFZKYWHBC-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.060576
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.69592077
• LogD (pH = 7.4): -0.8434679
• Log P: -0.7070424
• 摩尔折射率: 77.6416 cm^3
• 极化性: 28.248621 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 2.86
• LOG S: -3.26
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4