2-(6,8-difluoroquinolin-4-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 466780
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(c2c3c(c(cc(c3)F)F)ncc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1ccnc2c1cc(F)cc2F
• InChI: InChI=1S/C20H23F2N3O2/c1-27-10-9-24-7-2-4-20(19(24)26)5-8-25(13-20)17-3-6-23-18-15(17)11-14(21)12-16(18)22/h3,6,11-12H,2,4-5,7-10,13H2,1H3
• InChIKey: HCUQEANACGFJLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,8-difluoroquinolin-4-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(6,8-difluoroquinolin-4-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(6,8-difluoroquinolin-4-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.386952
• LogD (pH = 7.4): 2.4287198
• Log P: 2.4292817
• 摩尔折射率: 98.4971 cm^3
• 极化性: 38.12605 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.96
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4