3-ethyl-8-[(8-methoxyquinolin-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 733289
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc3c(OC)cccc3cc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C20H25N3O3/c1-3-23-14-20(26-19(23)24)9-11-22(12-10-20)13-16-8-7-15-5-4-6-17(25-2)18(15)21-16/h4-8H,3,9-14H2,1-2H3
• InChIKey: QGLNJCNNGTWLRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(8-methoxyquinolin-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[(8-methoxyquinolin-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(8-methoxyquinolin-2-yl)methyl]-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): 0.12614168
• LogD (pH = 7.4): 1.6988214
• Log P: 1.9781412
• 摩尔折射率: 98.4781 cm^3
• 极化性: 39.846382 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.62
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4