8-[2-(2,4-difluorophenoxy)propanoyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 475373
• 分子式: C18H22F2N2O4
• 平均质量: 368.3750864
• 单一同位素质量: 368.15476363
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(Oc1c(cc(cc1)F)F)C)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)C(Oc1ccc(cc1F)F)C
• InChI: InChI=1S/C18H22F2N2O4/c1-3-21-11-18(26-17(21)24)6-8-22(9-7-18)16(23)12(2)25-15-5-4-13(19)10-14(15)20/h4-5,10,12H,3,6-9,11H2,1-2H3
• InChIKey: XDPHEOFCGQTRPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2,4-difluorophenoxy)propanoyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(2,4-difluorophenoxy)propanoyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[2-(2,4-difluorophenoxy)propanoyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

Provided by Chembridge

• LOG S: -3.9
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.36

JChem

• 摩尔折射率: 89.1632 cm^3
• 极化性: 34.279873 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.285671
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7701788
• LogD (pH = 7.4): 1.7701788
• Log P: 1.7701788