8-(3,5-difluoropyridine-2-carbonyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 663297
• 分子式: C19H25F2N3O3
• 平均质量: 381.4169064
• 单一同位素质量: 381.18639812
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CC(CC)CC)CC2)ncc(cc1F)F
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)c1ncc(cc1F)F)CC
• InChI: InChI=1S/C19H25F2N3O3/c1-3-13(4-2)11-24-12-19(27-18(24)26)5-7-23(8-6-19)17(25)16-15(21)9-14(20)10-22-16/h9-10,13H,3-8,11-12H2,1-2H3
• InChIKey: NQTOVOCXAASJMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,5-difluoropyridine-2-carbonyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3,5-difluoropyridine-2-carbonyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3,5-difluoropyridin-2-yl)carbonyl]-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): 2.483496
• LogD (pH = 7.4): 2.483496
• Log P: 2.483496
• 摩尔折射率: 95.0464 cm^3
• 极化性: 36.15307 Å^3
• 极化表面积: 62.74 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: 2.14
• LOG S: -3.81
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5