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

• ChemBase编号: 679459
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccccc4)C[C@@H](C2)CC3)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-2-6-17-11-19(23-22-17)21(27)25-13-15-9-10-18(25)14-24(12-15)20(26)16-7-4-3-5-8-16/h3-5,7-8,11,15,18H,2,6,9-10,12-14H2,1H3,(H,22,23)/t15-,18+/m0/s1
• InChIKey: JZQMVIQRTMDKRX-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.763742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.270028
• LogD (pH = 7.4): 2.2683415
• Log P: 2.2701726
• 摩尔折射率: 105.1273 cm^3
• 极化性: 39.288544 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: 0.67
• LOG S: -2.44
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4