8-[(3-chloro-2,6-difluorophenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 442733
• 分子式: C15H17ClF2N2O2
• 平均质量: 330.7574864
• 单一同位素质量: 330.09466191
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(c(ccc1F)Cl)F)CC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C15H17ClF2N2O2/c1-19-9-15(22-14(19)21)4-6-20(7-5-15)8-10-12(17)3-2-11(16)13(10)18/h2-3H,4-9H2,1H3
• InChIKey: AZMBYWJEQOLYCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-chloro-2,6-difluorophenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(3-chloro-2,6-difluorophenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3-chloro-2,6-difluorobenzyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5232521
• LogD (pH = 7.4): 2.3922927
• Log P: 2.4293265
• 摩尔折射率: 79.1048 cm^3
• 极化性: 30.2652 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: 2.79
• LOG S: -2.99
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2