1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 354314
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CCCc3c[nH]nc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CCCc1c[nH]nc1
• InChI: InChI=1S/C21H26N4O2/c26-20(8-4-5-16-11-22-23-12-16)25-14-17-9-10-19(25)15-24(13-17)21(27)18-6-2-1-3-7-18/h1-3,6-7,11-12,17,19H,4-5,8-10,13-15H2,(H,22,23)/t17-,19+/m0/s1
• InChIKey: VDQKXNQYANHDFE-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: (1S*,5R*)-3-benzoyl-6-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9428551
• LogD (pH = 7.4): 1.9429976
• Log P: 1.9429995
• 摩尔折射率: 104.6838 cm^3
• 极化性: 39.573723 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.95
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5