(1S,6R)-9-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 612790
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)C(=O)CCc1c(c(n[nH]1)C)C
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C16H24N4O2/c1-10-11(2)17-18-14(10)6-7-15(21)20-12-4-5-13(20)9-19(3)16(22)8-12/h12-13H,4-9H2,1-3H3,(H,17,18)/t12-,13+/m1/s1
• InChIKey: VDUBUDNCOCQUPG-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[3-(4,5-dimethyl-2H-pyrazol-3-yl)propanoyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 16.189983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11696984
• LogD (pH = 7.4): 0.11823754
• Log P: 0.11825373
• 摩尔折射率: 84.2458 cm^3
• 极化性: 31.905785 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 0.68
• LOG S: -2.0
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3