9-(2,6-difluoro-3-methylbenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 825237
• 分子式: C18H22F2N2O2
• 平均质量: 336.3762864
• 单一同位素质量: 336.16493439
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C)CC2)c(c(ccc1F)C)F
• Canonical SMILES: CN1CC2(CCC1=O)CCN(CC2)C(=O)c1c(F)ccc(c1F)C
• InChI: InChI=1S/C18H22F2N2O2/c1-12-3-4-13(19)15(16(12)20)17(24)22-9-7-18(8-10-22)6-5-14(23)21(2)11-18/h3-4H,5-11H2,1-2H3
• InChIKey: DCZCIQZMQRHCAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-difluoro-3-methylbenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,6-difluoro-3-methylbenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,6-difluoro-3-methylbenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9546068
• LogD (pH = 7.4): 1.9546069
• Log P: 1.9546069
• 摩尔折射率: 87.5659 cm^3
• 极化性: 32.523422 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.99
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1