(3S,4S)-1-{5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl}-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 609373
• 分子式: C13H16N6O2
• 平均质量: 288.30514
• 单一同位素质量: 288.13347378
• SMILES: n1c(N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)cc2n(c1N)cnn2
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)c1nc(N)n2c(c1)nnc2
• InChI: InChI=1S/C13H16N6O2/c14-13-16-10(3-11-17-15-6-19(11)13)18-4-8(7-1-2-7)9(5-18)12(20)21/h3,6-9H,1-2,4-5H2,(H2,14,16)(H,20,21)/t8-,9+/m0/s1
• InChIKey: TVKGAROZESAFJL-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl}-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-{5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl}-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(5-amino[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: -0.98
• LOG S: -0.07
• 极化表面积: 109.64 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): -2.2157648
• LogD (pH = 7.4): -2.875777
• Log P: -2.19012
• 摩尔折射率: 78.7103 cm^3
• 极化性: 27.694466 Å^3
• 极化表面积: 109.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.8687901
• 质子受体: 7
• 质子供体: 2