8-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 327653
• 分子式: C17H22F2N2O3
• 平均质量: 340.3649864
• 单一同位素质量: 340.15984901
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(c(ccc1OC)F)F)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C17H22F2N2O3/c1-3-21-11-17(24-16(21)22)6-8-20(9-7-17)10-12-14(23-2)5-4-13(18)15(12)19/h4-5H,3,6-11H2,1-2H3
• InChIKey: NWMGCMLMXDNYLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2,3-difluoro-6-methoxybenzyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.75632316
• LogD (pH = 7.4): 1.9373401
• Log P: 2.0244186
• 摩尔折射率: 85.5118 cm^3
• 极化性: 32.66916 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.88
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4