8-[2-(3,4-difluorophenyl)acetyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 861061
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)F)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)Cc2ccc(c(c2)F)F)CCC1=O
• InChI: InChI=1S/C19H24F2N2O3/c20-15-3-2-14(10-16(15)21)11-18(26)22-7-1-5-19(12-22)6-4-17(25)23(13-19)8-9-24/h2-3,10,24H,1,4-9,11-13H2
• InChIKey: PMZXMQUTAVGIKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3,4-difluorophenyl)acetyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(3,4-difluorophenyl)acetyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3,4-difluorophenyl)acetyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.887156
• LogD (pH = 7.4): 0.8871563
• Log P: 0.8871563
• 摩尔折射率: 92.7144 cm^3
• 极化性: 35.292927 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

Provided by Chembridge

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