(1S,5R)-6-(3-propyl-1H-pyrazole-4-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 734183
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C(=O)(N1[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2)c1c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C19H24N6O2/c1-2-3-16-15(8-22-23-16)18(26)25-11-13-4-5-14(25)12-24(10-13)19(27)17-9-20-6-7-21-17/h6-9,13-14H,2-5,10-12H2,1H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: MQVLWEHWYRAMRI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-propyl-1H-pyrazole-4-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-propyl-1H-pyrazole-4-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 11.443721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30052695
• LogD (pH = 7.4): 0.30063602
• Log P: 0.30067688
• 摩尔折射率: 100.564 cm^3
• 极化性: 37.550354 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.96
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4