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

• ChemBase编号: 620353
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)C2CCC2)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)C1CCC1)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H28N4O2/c24-18(6-1-3-14-9-20-21-10-14)23-12-15-7-8-17(23)13-22(11-15)19(25)16-4-2-5-16/h9-10,15-17H,1-8,11-13H2,(H,20,21)/t15-,17+/m0/s1
• InChIKey: MGUYOCXQKQCNNR-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-cyclobutanecarbonyl-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-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-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): 1.3130444
• LogD (pH = 7.4): 1.313188
• Log P: 1.3131899
• 摩尔折射率: 96.0135 cm^3
• 极化性: 36.8465 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: 1.48
• LOG S: -2.98
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5