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

• ChemBase编号: 588985
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(N1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2)c1c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H28N4O2/c1-2-4-17-16(9-20-21-17)19(25)23-11-13-7-8-15(23)12-22(10-13)18(24)14-5-3-6-14/h9,13-15H,2-8,10-12H2,1H3,(H,20,21)/t13-,15+/m0/s1
• InChIKey: GYLJSYXETVPUOL-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.443722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7202108
• LogD (pH = 7.4): 1.7203209
• Log P: 1.7203618
• 摩尔折射率: 96.5795 cm^3
• 极化性: 36.562664 Å^3
• 极化表面积: 69.3 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: 1.51
• LOG S: -3.0
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4