(1S,5R)-3-cyclobutanecarbonyl-6-[4-(1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 434350
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)n1cccn1)C1CCC1
• InChI: InChI=1S/C22H26N4O2/c27-21(17-3-1-4-17)24-13-16-5-8-20(15-24)25(14-16)22(28)18-6-9-19(10-7-18)26-12-2-11-23-26/h2,6-7,9-12,16-17,20H,1,3-5,8,13-15H2/t16-,20+/m0/s1
• InChIKey: KAMBDIZRUCDGOU-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-[4-(1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-[4-(pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[4-(1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.225463
• LogD (pH = 7.4): 2.2255208
• Log P: 2.2255218
• 摩尔折射率: 107.4344 cm^3
• 极化性: 41.35779 Å^3
• 极化表面积: 58.44 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.13
• 极化表面积: 58.44 Å^2