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

• ChemBase编号: 505778
• 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(c1C)C)ccc(c2)C
• Canonical SMILES: O=C(c1c(C)c(C)nc2c1cc(C)cc2)N1CCC2(CC1)COC(=O)O2
• InChI: InChI=1S/C20H22N2O4/c1-12-4-5-16-15(10-12)17(13(2)14(3)21-16)18(23)22-8-6-20(7-9-22)11-25-19(24)26-20/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: MXQXKWVHBFBCBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3,6-trimethylquinoline-4-carbonyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,3,6-trimethylquinoline-4-carbonyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[(2,3,6-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): 2.7057564
• LogD (pH = 7.4): 2.7176716
• Log P: 2.7178257
• 摩尔折射率: 95.945 cm^3
• 极化性: 37.962208 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