8-(3,5-difluoro-4-methoxybenzoyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 782343
• 分子式: C20H26F2N2O4
• 平均质量: 396.4282464
• 单一同位素质量: 396.18606376
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(c(c(c1)F)OC)F)CC2)CCC(C)C
• Canonical SMILES: COc1c(F)cc(cc1F)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C20H26F2N2O4/c1-13(2)4-7-24-12-20(28-19(24)26)5-8-23(9-6-20)18(25)14-10-15(21)17(27-3)16(22)11-14/h10-11,13H,4-9,12H2,1-3H3
• InChIKey: LAOGCTYIASHZGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,5-difluoro-4-methoxybenzoyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3,5-difluoro-4-methoxybenzoyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3,5-difluoro-4-methoxybenzoyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6351242
• LogD (pH = 7.4): 2.6351244
• Log P: 2.6351244
• 摩尔折射率: 99.5145 cm^3
• 极化性: 37.716167 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -5.16
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5