8-[2-(2,3-difluorophenyl)acetyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 547555
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)Cc2cccc(c2F)F)CCC1=O
• InChI: InChI=1S/C19H24F2N2O3/c20-15-4-1-3-14(18(15)21)11-17(26)22-8-2-6-19(12-22)7-5-16(25)23(13-19)9-10-24/h1,3-4,24H,2,5-13H2
• InChIKey: CAXWVECJXFCCDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.85
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.15

JChem

• 摩尔折射率: 92.7144 cm^3
• 极化性: 35.292812 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.574227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.887156
• LogD (pH = 7.4): 0.8871563
• Log P: 0.8871563