7-methyl-2-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 838677
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C20H27N3O3/c1-21-10-5-8-20(19(21)26)9-11-23(13-20)18(25)15-12-14-6-3-4-7-16(14)22(2)17(15)24/h12H,3-11,13H2,1-2H3
• InChIKey: NMRKMTXCGJGZTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 1-methyl-3-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.36889768
• LogD (pH = 7.4): 0.36889875
• Log P: 0.36889875
• 摩尔折射率: 100.6687 cm^3
• 极化性: 37.8146 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.29
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 1