8-(2,3-difluoro-4-methylbenzoyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 528483
• 分子式: C16H18F2N2O2
• 平均质量: 308.3231264
• 单一同位素质量: 308.13363427
• SMILES: c1(C(=O)N2CCC3(CC(=O)NC3)CC2)c(c(c(cc1)C)F)F
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1ccc(c(c1F)F)C
• InChI: InChI=1S/C16H18F2N2O2/c1-10-2-3-11(14(18)13(10)17)15(22)20-6-4-16(5-7-20)8-12(21)19-9-16/h2-3H,4-9H2,1H3,(H,19,21)
• InChIKey: KPIHSYBIHRNSSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-difluoro-4-methylbenzoyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2,3-difluoro-4-methylbenzoyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2,3-difluoro-4-methylbenzoyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.759913
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2863619
• LogD (pH = 7.4): 1.2863604
• Log P: 1.2863622
• 摩尔折射率: 78.0682 cm^3
• 极化性: 28.875546 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.43
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1