8-{[3-(difluoromethoxy)phenyl]methyl}-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 698277
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(OC(F)F)ccc1)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2cccc(c2)OC(F)F)CCC1=O
• InChI: InChI=1S/C19H26F2N2O3/c20-18(21)26-16-4-1-3-15(11-16)12-22-8-2-6-19(13-22)7-5-17(25)23(14-19)9-10-24/h1,3-4,11,18,24H,2,5-10,12-14H2
• InChIKey: AHVQBEWAHOTDOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(difluoromethoxy)phenyl]methyl}-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{[3-(difluoromethoxy)phenyl]methyl}-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[3-(difluoromethoxy)benzyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9049811
• LogD (pH = 7.4): 0.8306081
• Log P: 2.0340784
• 摩尔折射率: 94.3732 cm^3
• 极化性: 36.317837 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.21
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6