8-(2,6,8-trimethylquinoline-4-carbonyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 691018
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(C(=O)N2CCC3(OC(=O)OC3)CC2)c2c(nc(c1)C)c(cc(c2)C)C
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)C(=O)c1cc(C)nc2c1cc(C)cc2C
• InChI: InChI=1S/C20H22N2O4/c1-12-8-13(2)17-15(9-12)16(10-14(3)21-17)18(23)22-6-4-20(5-7-22)11-25-19(24)26-20/h8-10H,4-7,11H2,1-3H3
• InChIKey: WZGQJBPGVQGJBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6,8-trimethylquinoline-4-carbonyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,6,8-trimethylquinoline-4-carbonyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[(2,6,8-trimethyl-4-quinolinyl)carbonyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7127328
• LogD (pH = 7.4): 2.7177613
• Log P: 2.7178257
• 摩尔折射率: 95.945 cm^3
• 极化性: 37.962936 Å^3
• 极化表面积: 68.73 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: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.19
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 1