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

• ChemBase编号: 831184
• 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)[nH]nc(c1C)CC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C17H28N4O/c1-4-8-20-9-13-6-7-14(20)11-21(10-13)17(22)16-12(3)15(5-2)18-19-16/h13-14H,4-11H2,1-3H3,(H,18,19)/t13-,14-/m1/s1
• InChIKey: YGYSRPLSOPKOOK-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 11.705464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.97562826
• LogD (pH = 7.4): 0.6848536
• Log P: 2.137287
• 摩尔折射率: 89.8984 cm^3
• 极化性: 33.828636 Å^3
• 极化表面积: 52.23 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: 1.56
• LOG S: -2.75
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4