(1S,5R)-6-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 560097
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C)C
• InChI: InChI=1S/C15H24N4O/c1-4-18-10-14(11(2)16-18)15(20)19-8-12-5-6-13(19)9-17(3)7-12/h10,12-13H,4-9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: ZDHJBRCUCMMVPO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-ethyl-3-methylpyrazole-4-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2135017
• LogD (pH = 7.4): -0.45199168
• Log P: 0.6044822
• 摩尔折射率: 91.0448 cm^3
• 极化性: 30.144493 Å^3
• 极化表面积: 41.37 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: 0.5
• LOG S: -1.64
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2