(1S,6R)-3-methyl-9-[3-(1H-pyrazol-1-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 746060
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)C(=O)CCn1nccc1
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)CCn1cccn1
• InChI: InChI=1S/C14H20N4O2/c1-16-10-12-4-3-11(9-14(16)20)18(12)13(19)5-8-17-7-2-6-15-17/h2,6-7,11-12H,3-5,8-10H2,1H3/t11-,12+/m1/s1
• InChIKey: FGTXKQIFVRNVSK-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5344114
• LogD (pH = 7.4): -0.53427804
• Log P: -0.53427637
• 摩尔折射率: 84.673 cm^3
• 极化性: 28.391973 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.27
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3