2-[(2,4-difluorophenyl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 820542
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H24F2N2O2/c1-24-10-9-22-7-2-5-18(17(22)23)6-8-21(13-18)12-14-3-4-15(19)11-16(14)20/h3-4,11H,2,5-10,12-13H2,1H3
• InChIKey: MCPTXHZUJFSUQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,4-difluorophenyl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2,4-difluorophenyl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2,4-difluorobenzyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.59042263
• LogD (pH = 7.4): 1.1824898
• Log P: 2.10498
• 摩尔折射率: 88.6899 cm^3
• 极化性: 33.77299 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -1.8
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4