9-(2,6-difluoro-4-methoxybenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 767899
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C)CC2)c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C18H22F2N2O3/c1-21-11-18(4-3-15(21)23)5-7-22(8-6-18)17(24)16-13(19)9-12(25-2)10-14(16)20/h9-10H,3-8,11H2,1-2H3
• InChIKey: SXUOMSPNWPSAEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-difluoro-4-methoxybenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,6-difluoro-4-methoxybenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,6-difluoro-4-methoxybenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.283514
• LogD (pH = 7.4): 1.2835141
• Log P: 1.2835141
• 摩尔折射率: 88.9879 cm^3
• 极化性: 33.325718 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.25
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2