8-[(2,6-difluorophenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 721498
• 分子式: C16H20F2N2O2
• 平均质量: 310.3390064
• 单一同位素质量: 310.14928433
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(F)cccc1F)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1c(F)cccc1F
• InChI: InChI=1S/C16H20F2N2O2/c1-19-11-16(22-15(19)21)6-3-8-20(9-7-16)10-12-13(17)4-2-5-14(12)18/h2,4-5H,3,6-11H2,1H3
• InChIKey: FJPFDFJCJZNBTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,6-difluorophenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(2,6-difluorophenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-(2,6-difluorobenzyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.30564103
• LogD (pH = 7.4): 1.9614359
• Log P: 2.3426445
• 摩尔折射率: 78.9446 cm^3
• 极化性: 30.118118 Å^3
• 极化表面积: 32.78 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: 2.23
• LOG S: -2.36
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2