(1S,5R)-6-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 790899
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4nccnc4)C[C@@H](C2)CC3)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)15-7-16(23-22-15)19(27)25-10-13-3-4-14(25)11-24(9-13)18(26)17-8-20-5-6-21-17/h5-8,12-14H,3-4,9-11H2,1-2H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: UIUYYCXKOJUCNA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.717482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31896946
• LogD (pH = 7.4): 0.31705973
• Log P: 0.31909564
• 摩尔折射率: 100.415 cm^3
• 极化性: 37.551434 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.27
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3