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

• ChemBase编号: 784376
• 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]3CN(C(=O)C)C[C@@H](C2)CC3)n[nH]c(c1)c1ccccc1
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-13(24)22-10-14-7-8-16(12-22)23(11-14)19(25)18-9-17(20-21-18)15-5-3-2-4-6-15/h2-6,9,14,16H,7-8,10-12H2,1H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: QUZXOJPFWMRNKX-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0352335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.172585
• LogD (pH = 7.4): 1.1716189
• Log P: 1.1725991
• 摩尔折射率: 95.4016 cm^3
• 极化性: 37.242672 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: 0.34
• LOG S: -3.27
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2