(1S,5R)-3-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 445916
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c12n(nc(n1)CC(=O)N1C[C@@H]3C(=O)N[C@H](C1)CCC3)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)CC(=O)N1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C17H22N6O2/c1-10-6-11(2)23-17(18-10)20-14(21-23)7-15(24)22-8-12-4-3-5-13(9-22)19-16(12)25/h6,12-13H,3-5,7-9H2,1-2H3,(H,19,25)/t12-,13+/m1/s1
• InChIKey: GFTDKFATKXPBEK-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 13.567081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7260446
• LogD (pH = 7.4): 0.7260448
• Log P: 0.7260451
• 摩尔折射率: 103.1792 cm^3
• 极化性: 34.483974 Å^3
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.47
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 2