3-ethyl-8-(2-methoxyquinoline-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 828100
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c3c(nc(c1)OC)cccc3)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cc(OC)nc2c1cccc2
• InChI: InChI=1S/C20H23N3O4/c1-3-22-13-20(27-19(22)25)8-10-23(11-9-20)18(24)15-12-17(26-2)21-16-7-5-4-6-14(15)16/h4-7,12H,3,8-11,13H2,1-2H3
• InChIKey: CXIKDHZSOFNDSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-(2-methoxyquinoline-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-(2-methoxyquinoline-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(2-methoxyquinolin-4-yl)carbonyl]-1-oxa-3,8-diazaspiro[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): 1.8477147
• LogD (pH = 7.4): 1.8477224
• Log P: 1.8477225
• 摩尔折射率: 99.6429 cm^3
• 极化性: 39.322865 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.96
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 3