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

• ChemBase编号: 652074
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)[C@@H]2CN(c3nc4c(cc3CO)cccc4)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: OCc1cc2ccccc2nc1N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C22H27N3O2/c26-14-18-10-16-6-1-2-7-20(16)23-21(18)24-12-17-8-9-19(13-24)25(22(17)27)11-15-4-3-5-15/h1-2,6-7,10,15,17,19,26H,3-5,8-9,11-14H2/t17-,19+/m0/s1
• InChIKey: CNXXZYBDNQFFMB-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6495495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8069205
• LogD (pH = 7.4): 3.044767
• Log P: 3.0488677
• 摩尔折射率: 105.625 cm^3
• 极化性: 41.657722 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 0.92
• LOG S: -2.65
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4