8-[(2,3-difluoro-4-methylphenyl)methyl]-8-azaspiro[4.5]decane-7,9-dione

• ChemBase编号: 427517
• 分子式: C17H19F2NO2
• 平均质量: 307.3350664
• 单一同位素质量: 307.13838529
• SMILES: N1(C(=O)CC2(CC1=O)CCCC2)Cc1c(c(c(cc1)C)F)F
• Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C17H19F2NO2/c1-11-4-5-12(16(19)15(11)18)10-20-13(21)8-17(9-14(20)22)6-2-3-7-17/h4-5H,2-3,6-10H2,1H3
• InChIKey: IIBXUANIYYMCDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-difluoro-4-methylphenyl)methyl]-8-azaspiro[4.5]decane-7,9-dione
• IUPAC传统名: 8-[(2,3-difluoro-4-methylphenyl)methyl]-8-azaspiro[4.5]decane-7,9-dione
• 别名: 8-(2,3-difluoro-4-methylbenzyl)-8-azaspiro[4.5]decane-7,9-dione

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.11
• LOG S: -4.95
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2

JChem

• LogD (pH = 5.5): 3.210549
• LogD (pH = 7.4): 3.210549
• Log P: 3.210549
• 摩尔折射率: 78.2892 cm^3
• 极化性: 29.735195 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0