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

• ChemBase编号: 356324
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H28N4O2/c1-3-23-13(2)9-17(20-23)19(25)22-11-14-7-8-16(22)12-21(10-14)18(24)15-5-4-6-15/h9,14-16H,3-8,10-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: ISKLUZCWOODFBE-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(1-ethyl-5-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-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): 1.5097779
• LogD (pH = 7.4): 1.5097828
• Log P: 1.5097829
• 摩尔折射率: 107.5024 cm^3
• 极化性: 36.48927 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: 0.21
• LOG S: -3.2
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3