(1S,6R)-9-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 497637
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(C(=O)N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)C
• InChI: InChI=1S/C16H24N4O2/c1-5-19-11(3)15(10(2)17-19)16(22)20-12-6-7-13(20)9-18(4)14(21)8-12/h12-13H,5-9H2,1-4H3/t12-,13+/m1/s1
• InChIKey: LHHWFURBGPVXKF-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-methyl-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): 0.095595695
• LogD (pH = 7.4): 0.09604425
• Log P: 0.09604997
• 摩尔折射率: 95.635 cm^3
• 极化性: 31.622961 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -0.03
• LOG S: -2.7
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2