(1S,5R)-6-(cyclobutylmethyl)-3-[2-(1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 504743
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(n4nccc4)cccc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C22H26N4O2/c27-21-17-9-10-18(25(21)13-16-5-3-6-16)15-24(14-17)22(28)19-7-1-2-8-20(19)26-12-4-11-23-26/h1-2,4,7-8,11-12,16-18H,3,5-6,9-10,13-15H2/t17-,18+/m0/s1
• InChIKey: BWAYUEQJIKKNPI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[2-(1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3398156
• LogD (pH = 7.4): 2.3398716
• Log P: 2.3398724
• 摩尔折射率: 107.3792 cm^3
• 极化性: 41.363144 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.61
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4