8-(2,6-difluoro-4-methoxybenzoyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 865467
• 分子式: C21H28F2N2O4
• 平均质量: 410.4548264
• 单一同位素质量: 410.20171383
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CC(CC)CC)CC2)c(cc(cc1F)OC)F
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)c1c(F)cc(cc1F)OC)CC
• InChI: InChI=1S/C21H28F2N2O4/c1-4-14(5-2)12-25-13-21(29-20(25)27)6-8-24(9-7-21)19(26)18-16(22)10-15(28-3)11-17(18)23/h10-11,14H,4-9,12-13H2,1-3H3
• InChIKey: BYZOTYHNNJTGIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-difluoro-4-methoxybenzoyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,6-difluoro-4-methoxybenzoyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2,6-difluoro-4-methoxybenzoyl)-3-(2-ethylbutyl)-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): 3.1576467
• LogD (pH = 7.4): 3.1576467
• Log P: 3.1576467
• 摩尔折射率: 104.0385 cm^3
• 极化性: 39.54054 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.81
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6