1-[(1S,5R)-6-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 522715
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)cc(n[nH]1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C20H24N4O2/c1-13-3-6-16(7-4-13)18-9-19(22-21-18)20(26)24-11-15-5-8-17(24)12-23(10-15)14(2)25/h3-4,6-7,9,15,17H,5,8,10-12H2,1-2H3,(H,21,22)/t15-,17+/m0/s1
• InChIKey: PSMOPAUADYTOOW-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.405638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6859473
• LogD (pH = 7.4): 1.6818591
• Log P: 1.6860205
• 摩尔折射率: 100.4428 cm^3
• 极化性: 39.010395 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.45
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2