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

• ChemBase编号: 712007
• 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(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCC2(CC1)CCC(=O)N(C2)C)F)F
• InChI: InChI=1S/C18H22F2N2O3/c1-21-11-18(6-5-14(21)23)7-9-22(10-8-18)17(24)15-13(25-2)4-3-12(19)16(15)20/h3-4H,5-11H2,1-2H3
• InChIKey: CIEPMRKFAFPAOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,3-difluoro-6-methoxybenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,3-difluoro-6-methoxybenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,3-difluoro-6-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: 33.32476 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: 0.83
• LOG S: -2.48
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2