3-ethyl-8-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 843105
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1nc3c(c(cc(c3O)C)C)cc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc2c(n1)c(O)c(cc2C)C
• InChI: InChI=1S/C21H25N3O4/c1-4-23-12-21(28-20(23)27)7-9-24(10-8-21)19(26)16-6-5-15-13(2)11-14(3)18(25)17(15)22-16/h5-6,11,25H,4,7-10,12H2,1-3H3
• InChIKey: LXDLWVMPLIFLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(8-hydroxy-5,7-dimethylquinolin-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.623676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5199635
• LogD (pH = 7.4): 2.5174937
• Log P: 2.520064
• 摩尔折射率: 104.5575 cm^3
• 极化性: 40.94106 Å^3
• 极化表面积: 82.97 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.29
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 2