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

• ChemBase编号: 401412
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)cc(n[nH]1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C20H26N4O/c1-3-14-4-7-16(8-5-14)18-10-19(22-21-18)20(25)24-12-15-6-9-17(24)13-23(2)11-15/h4-5,7-8,10,15,17H,3,6,9,11-13H2,1-2H3,(H,21,22)/t15-,17+/m0/s1
• InChIKey: JKUSSXYERLOYQM-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.446671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25126964
• LogD (pH = 7.4): 2.0189962
• Log P: 2.6864688
• 摩尔折射率: 100.7726 cm^3
• 极化性: 39.34712 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.94
• LOG S: -3.33
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3