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

• ChemBase编号: 629066
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Cc1nn(c(c1)C)CCCC(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C16H26N4O/c1-12-10-13(2)19(18-12)9-3-4-16(21)20-14-5-6-15(20)11-17-8-7-14/h10,14-15,17H,3-9,11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: WFDHEKVYQCBFPJ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5049267
• LogD (pH = 7.4): -0.9046264
• Log P: 0.42546713
• 摩尔折射率: 94.3594 cm^3
• 极化性: 32.194798 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.89
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4