(1R,5S)-N-(6-methoxyquinolin-8-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 637557
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)Nc2c3c(cc(c2)OC)cccn3)C[C@@H]2C(=O)N[C@H](C1)CC2
• Canonical SMILES: COc1cc(NC(=O)N2C[C@@H]3CC[C@H](C2)C(=O)N3)c2c(c1)cccn2
• InChI: InChI=1S/C18H20N4O3/c1-25-14-7-11-3-2-6-19-16(11)15(8-14)21-18(24)22-9-12-4-5-13(10-22)20-17(12)23/h2-3,6-8,12-13H,4-5,9-10H2,1H3,(H,20,23)(H,21,24)/t12-,13+/m1/s1
• InChIKey: IXTWSJQSTWLXTL-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-(6-methoxyquinolin-8-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5S)-N-(6-methoxyquinolin-8-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5S*)-N-(6-methoxyquinolin-8-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.67
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.85432035
• LogD (pH = 7.4): 0.85865474
• Log P: 0.85873985
• 摩尔折射率: 92.4236 cm^3
• 极化性: 36.279984 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.551446
• 质子受体: 4