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

• ChemBase编号: 556818
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)[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)c1cnc2c(c1)cccc2)C1CCC1
• InChI: InChI=1S/C22H25N3O2/c26-21(16-5-3-6-16)24-12-15-8-9-19(14-24)25(13-15)22(27)18-10-17-4-1-2-7-20(17)23-11-18/h1-2,4,7,10-11,15-16,19H,3,5-6,8-9,12-14H2/t15-,19+/m0/s1
• InChIKey: QGVCOTCPCMIFIT-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• IUPAC传统名: 3-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• 别名: 3-{[(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): 2.296013
• LogD (pH = 7.4): 2.2973409
• Log P: 2.2973578
• 摩尔折射率: 102.994 cm^3
• 极化性: 40.900036 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: 2.02
• LOG S: -3.58
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2