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

• ChemBase编号: 363199
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2cnccc2)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)c1cccnc1)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H25N5O2/c26-19(5-1-3-15-9-22-23-10-15)25-13-16-6-7-18(25)14-24(12-16)20(27)17-4-2-8-21-11-17/h2,4,8-11,16,18H,1,3,5-7,12-14H2,(H,22,23)/t16-,18+/m0/s1
• InChIKey: GQZRPEAKPCFDJZ-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7202444
• LogD (pH = 7.4): 0.7252626
• Log P: 0.725327
• 摩尔折射率: 102.5269 cm^3
• 极化性: 38.692482 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.27
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5