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

• ChemBase编号: 687412
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)c(n[nH]c1)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1c[nH]nc1CCC
• InChI: InChI=1S/C17H28N4O/c1-3-5-16-15(9-18-19-16)17(22)21-11-13-6-7-14(12-21)20(10-13)8-4-2/h9,13-14H,3-8,10-12H2,1-2H3,(H,18,19)/t13-,14-/m1/s1
• InChIKey: WWYPEUKNWMSUBF-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.464247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9361162
• LogD (pH = 7.4): 0.7408234
• Log P: 2.148433
• 摩尔折射率: 89.5807 cm^3
• 极化性: 33.903713 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.34
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5