N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 790754
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: c12n(c(cc(n1)C(=O)N[C@H]1C[C@@H]3N(C(=O)CNC3=O)C1)C(C)C)ncn2
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C16H19N7O3/c1-8(2)11-4-10(21-16-18-7-19-23(11)16)14(25)20-9-3-12-15(26)17-5-13(24)22(12)6-9/h4,7-9,12H,3,5-6H2,1-2H3,(H,17,26)(H,20,25)/t9-,12-/m0/s1
• InChIKey: WOTMTTCOCSKJBV-CABZTGNLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(7S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[(7S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.700346
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2384844
• LogD (pH = 7.4): -1.238674
• Log P: -1.2384814
• 摩尔折射率: 102.1999 cm^3
• 极化性: 33.827904 Å^3
• 极化表面积: 121.59 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: 6
• 质子供体: 2
• Log P: -3.29
• LOG S: -0.31
• 极化表面积: 121.59 Å^2
• 可自由旋转的化学键: 3