6-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline

• ChemBase编号: 790613
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)c2cc3c(nccc3)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)c1ccc2c(c1)cccn2)C1CCC1
• InChI: InChI=1S/C22H25N3O2/c26-21(16-3-1-4-16)24-12-15-6-8-19(14-24)25(13-15)22(27)18-7-9-20-17(11-18)5-2-10-23-20/h2,5,7,9-11,15-16,19H,1,3-4,6,8,12-14H2/t15-,19+/m0/s1
• InChIKey: DWPUTNYBCJMWEC-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• IUPAC传统名: 6-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• 别名: 6-{[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2841177
• LogD (pH = 7.4): 2.2971883
• Log P: 2.2973578
• 摩尔折射率: 102.994 cm^3
• 极化性: 40.896904 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.03
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2