(1S,5R)-6-methyl-3-{7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 765194
• 分子式: C14H16N6O3
• 平均质量: 316.31524
• 单一同位素质量: 316.1283884
• SMILES: n12c(=O)c(C(=O)N3C[C@H]4C(=O)N([C@@H](C3)CC4)C)c[nH]c1ncn2
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1c[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C14H16N6O3/c1-18-9-3-2-8(11(18)21)5-19(6-9)12(22)10-4-15-14-16-7-17-20(14)13(10)23/h4,7-9H,2-3,5-6H2,1H3,(H,15,16,17)/t8-,9+/m0/s1
• InChIKey: NBQYOTKMKDGRPW-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-{7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: 6-{[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.943929
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0006896
• LogD (pH = 7.4): -1.0018494
• Log P: -1.0006717
• 摩尔折射率: 81.4556 cm^3
• 极化性: 29.699003 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.83
• LOG S: -1.25
• 极化表面积: 103.67 Å^2
• 可自由旋转的化学键: 1