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

• ChemBase编号: 333395
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(C(=O)N2[C@H]3CN(c4nccnc4)C[C@@H](C2)CC3)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C21H22N6O/c28-21(18-10-24-25-20(18)16-4-2-1-3-5-16)27-13-15-6-7-17(27)14-26(12-15)19-11-22-8-9-23-19/h1-5,8-11,15,17H,6-7,12-14H2,(H,24,25)/t15-,17+/m0/s1
• InChIKey: OOSFTWCNNCENBT-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.782975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0757983
• LogD (pH = 7.4): 2.0757563
• Log P: 2.0759366
• 摩尔折射率: 107.7511 cm^3
• 极化性: 41.298084 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.9
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3