(1S,6R)-9-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 556575
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)cc(n[nH]1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C19H22N4O2/c1-2-12-3-5-13(6-4-12)16-10-17(22-21-16)19(25)23-14-7-8-15(23)11-20-18(24)9-14/h3-6,10,14-15H,2,7-9,11H2,1H3,(H,20,24)(H,21,22)/t14-,15+/m1/s1
• InChIKey: LEQSSIJROBQKGK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[5-(4-ethylphenyl)-2H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[3-(4-ethylphenyl)-1H-pyrazol-5-yl]carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 9.3988285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9719516
• LogD (pH = 7.4): 1.9677985
• Log P: 1.9720253
• 摩尔折射率: 95.3164 cm^3
• 极化性: 37.167847 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.38
• LOG S: -3.7
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3