8-(2,6-difluorobenzoyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 398585
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: C(=O)(c1c(F)cccc1F)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2c(F)cccc2F)CCC1=O
• InChI: InChI=1S/C18H22F2N2O3/c19-13-3-1-4-14(20)16(13)17(25)22-8-2-6-18(12-22)7-5-15(24)21(11-18)9-10-23/h1,3-4,23H,2,5-12H2
• InChIKey: ICVYCABWDQPTAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-difluorobenzoyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2,6-difluorobenzoyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2,6-difluorobenzoyl)-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): 0.9069907
• LogD (pH = 7.4): 0.9069909
• Log P: 0.9069909
• 摩尔折射率: 88.663 cm^3
• 极化性: 33.273804 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.59
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3