9-{[4-(difluoromethoxy)phenyl]methyl}-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 738690
• 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)CCN(Cc1ccc(OC(F)F)cc1)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2ccc(cc2)OC(F)F)CCC1=O
• InChI: InChI=1S/C19H26F2N2O3/c20-18(21)26-16-3-1-15(2-4-16)13-22-9-7-19(8-10-22)6-5-17(25)23(14-19)11-12-24/h1-4,18,24H,5-14H2
• InChIKey: ZWNNNXVPLZBRLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[4-(difluoromethoxy)phenyl]methyl}-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[4-(difluoromethoxy)phenyl]methyl}-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-(difluoromethoxy)benzyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1567785
• LogD (pH = 7.4): 0.54443353
• Log P: 1.8781708
• 摩尔折射率: 94.5272 cm^3
• 极化性: 36.317806 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: 1.42
• LOG S: -3.1
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6