7-[(6,8-dimethyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 667330
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(=O)N(CC2(O1)CN(Cc1[nH]c3c(c(=O)c1)cc(cc3C)C)CCC2)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(=O)cc([nH]2)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C20H25N3O3/c1-13-7-14(2)18-16(8-13)17(24)9-15(21-18)10-23-6-4-5-20(12-23)11-22(3)19(25)26-20/h7-9H,4-6,10-12H2,1-3H3,(H,21,24)
• InChIKey: SVAQYJPPZNUDBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(6,8-dimethyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 6,8-dimethyl-2-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)methyl]-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.459296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9712027
• LogD (pH = 7.4): 2.5905256
• Log P: 2.9233203
• 摩尔折射率: 103.2364 cm^3
• 极化性: 38.15004 Å^3
• 极化表面积: 61.88 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: 4.21
• LOG S: -4.38
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2