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

• ChemBase编号: 461001
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)C)CC2)cc2c(nc1)CCCC2
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C19H25N3O2/c1-21-13-19(11-17(21)23)6-8-22(9-7-19)18(24)15-10-14-4-2-3-5-16(14)20-12-15/h10,12H,2-9,11,13H2,1H3
• InChIKey: WDWAKOBKGLSAHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.77691543
• LogD (pH = 7.4): 0.8191427
• Log P: 0.8197107
• 摩尔折射率: 92.3924 cm^3
• 极化性: 35.08109 Å^3
• 极化表面积: 53.51 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: 0.93
• LOG S: -2.38
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 1