(1S,6R)-9-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 355584
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: C(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)c1c(n2ncnc2)cccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C16H17N5O2/c22-15-7-11-5-6-12(8-18-15)21(11)16(23)13-3-1-2-4-14(13)20-10-17-9-19-20/h1-4,9-12H,5-8H2,(H,18,22)/t11-,12+/m1/s1
• InChIKey: KKAGDDVJPCMITL-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(1,2,4-triazol-1-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.934118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15597677
• LogD (pH = 7.4): 0.15607195
• Log P: 0.15607327
• 摩尔折射率: 84.8809 cm^3
• 极化性: 32.025616 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.9
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 2