8-[4-(difluoromethoxy)benzoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 636716
• 分子式: C19H24F2N2O4
• 平均质量: 382.4016664
• 单一同位素质量: 382.1704137
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2ccc(cc2)OC(F)F)CCC1=O
• InChI: InChI=1S/C19H24F2N2O4/c20-18(21)27-15-4-2-14(3-5-15)17(26)23-9-1-7-19(13-23)8-6-16(25)22(12-19)10-11-24/h2-5,18,24H,1,6-13H2
• InChIKey: SYZBQFDONONKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(difluoromethoxy)benzoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[4-(difluoromethoxy)benzoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[4-(difluoromethoxy)benzoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3906736
• LogD (pH = 7.4): 1.390674
• Log P: 1.390674
• 摩尔折射率: 94.7023 cm^3
• 极化性: 35.89076 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 0.84
• LOG S: -2.71
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5