8-[2-(3-chloro-4-fluorophenoxy)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 792606
• 分子式: C19H24ClFN2O3
• 平均质量: 382.8568632
• 单一同位素质量: 382.14594854
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)COc1cc(c(cc1)F)Cl)CCC2)CC
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)COc2ccc(c(c2)Cl)F)CCC1=O
• InChI: InChI=1S/C19H24ClFN2O3/c1-2-22-12-19(8-6-17(22)24)7-3-9-23(13-19)18(25)11-26-14-4-5-16(21)15(20)10-14/h4-5,10H,2-3,6-9,11-13H2,1H3
• InChIKey: UOKMGQDGBOSKNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3-chloro-4-fluorophenoxy)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(3-chloro-4-fluorophenoxy)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3-chloro-4-fluorophenoxy)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.581102
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0779727
• LogD (pH = 7.4): 2.0779727
• Log P: 2.0779727
• 摩尔折射率: 96.9993 cm^3
• 极化性: 37.556755 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: 3.0
• LOG S: -4.55
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4