1-ethyl-7-methyl-3-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}-1,4-dihydro-1,8-naphthyridin-4-one

• ChemBase编号: 851399
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c(=O)c2c(n(c1)CC)nc(cc2)C)C(=O)N1CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CCn1cc(C(=O)N2CCC3(CC2)CCCN(CC3)C)c(=O)c2c1nc(C)cc2
• InChI: InChI=1S/C23H32N4O2/c1-4-26-16-19(20(28)18-7-6-17(2)24-21(18)26)22(29)27-14-10-23(11-15-27)8-5-12-25(3)13-9-23/h6-7,16H,4-5,8-15H2,1-3H3
• InChIKey: JOIVVMBGUDGLOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-7-methyl-3-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}-1,4-dihydro-1,8-naphthyridin-4-one
• IUPAC传统名: 1-ethyl-7-methyl-3-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}-1,8-naphthyridin-4-one
• 别名: 1-ethyl-7-methyl-3-[(9-methyl-3,9-diazaspiro[5.6]dodec-3-yl)carbonyl]-1,8-naphthyridin-4(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3639958
• LogD (pH = 7.4): 0.17087404
• Log P: 2.003583
• 摩尔折射率: 116.7317 cm^3
• 极化性: 43.997612 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 2.17
• LOG S: -3.94
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2