8-(3,5-difluorobenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 478196
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(cc(c1)F)F)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C19H24F2N2O3/c1-3-4-13(2)23-12-19(26-18(23)25)5-7-22(8-6-19)17(24)14-9-15(20)11-16(21)10-14/h9-11,13H,3-8,12H2,1-2H3
• InChIKey: AOQFGPAFWSUGNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9223514
• LogD (pH = 7.4): 2.9223516
• Log P: 2.9223516
• 摩尔折射率: 92.9215 cm^3
• 极化性: 35.16071 Å^3
• 极化表面积: 49.85 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: 3.16
• LOG S: -4.57
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4