1-ethyl-7-methyl-3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,4-dihydro-1,8-naphthyridin-4-one

• ChemBase编号: 447503
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)c(=O)c2c(n(c1)CC)nc(cc2)C
• Canonical SMILES: CCn1cc(C(=O)N2[C@@H]3CNC(=O)C[C@H]2CC3)c(=O)c2c1nc(C)cc2
• InChI: InChI=1S/C19H22N4O3/c1-3-22-10-15(17(25)14-7-4-11(2)21-18(14)22)19(26)23-12-5-6-13(23)9-20-16(24)8-12/h4,7,10,12-13H,3,5-6,8-9H2,1-2H3,(H,20,24)/t12-,13+/m1/s1
• InChIKey: IBDATFSLPUTUMG-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-7-methyl-3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,4-dihydro-1,8-naphthyridin-4-one
• IUPAC传统名: 1-ethyl-7-methyl-3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,8-naphthyridin-4-one
• 别名: 1-ethyl-7-methyl-3-{[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]carbonyl}-1,8-naphthyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.925903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.298076
• LogD (pH = 7.4): 0.36311707
• Log P: 0.36401436
• 摩尔折射率: 96.8554 cm^3
• 极化性: 36.35408 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: -1.34
• LOG S: -1.95
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 2