8-[2-(2-chloro-4-fluorophenoxy)propanoyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 685164
• 分子式: C19H24ClFN2O3
• 平均质量: 382.8568632
• 单一同位素质量: 382.14594854
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C(Oc1c(cc(cc1)F)Cl)C)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)C(Oc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C19H24ClFN2O3/c1-3-22-12-19(11-17(22)24)6-8-23(9-7-19)18(25)13(2)26-16-5-4-14(21)10-15(16)20/h4-5,10,13H,3,6-9,11-12H2,1-2H3
• InChIKey: XMDSYPXYTANNSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.289812
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0462606
• LogD (pH = 7.4): 2.0462608
• Log P: 2.0462608
• 摩尔折射率: 97.0462 cm^3
• 极化性: 37.551437 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: 2.16
• LOG S: -3.84
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4