3-methyl-7-(4,7,8-trimethylquinolin-2-yl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 520463
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c2c(c(cc1N1CC3(OC(=O)N(C3)C)CCC1)C)ccc(c2C)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)c1cc(C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H25N3O2/c1-13-6-7-16-14(2)10-17(21-18(16)15(13)3)23-9-5-8-20(12-23)11-22(4)19(24)25-20/h6-7,10H,5,8-9,11-12H2,1-4H3
• InChIKey: ZVTKRCWNSBIOSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(4,7,8-trimethylquinolin-2-yl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-(4,7,8-trimethylquinolin-2-yl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-(4,7,8-trimethyl-2-quinolinyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2307844
• LogD (pH = 7.4): 4.357012
• Log P: 4.4563046
• 摩尔折射率: 98.8907 cm^3
• 极化性: 38.542328 Å^3
• 极化表面积: 45.67 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: 2.45
• LOG S: -3.77
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 1