(1S,6R)-9-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 773871
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C16H20N6O2/c1-9-6-10(2)21-14(18-19-16(21)17-9)15(24)22-11-4-5-12(22)8-20(3)13(23)7-11/h6,11-12H,4-5,7-8H2,1-3H3/t11-,12+/m1/s1
• InChIKey: PWXNEPUOYWAJPO-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4374764
• LogD (pH = 7.4): -1.4374757
• Log P: -1.4374757
• 摩尔折射率: 90.408 cm^3
• 极化性: 32.47461 Å^3
• 极化表面积: 83.7 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: 0
• Log P: -0.63
• LOG S: -2.37
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 1