7-[(2,3-difluorophenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 553893
• 分子式: C20H20F2N2O2S
• 平均质量: 390.4468064
• 单一同位素质量: 390.12135533
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(C(=O)c2cscc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cscc1)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H20F2N2O2S/c21-16-4-1-3-14(17(16)22)11-23-8-2-6-20(19(23)26)7-9-24(13-20)18(25)15-5-10-27-12-15/h1,3-5,10,12H,2,6-9,11,13H2
• InChIKey: DYPFXJNFXDKMLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2-(3-thienylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.013466
• LogD (pH = 7.4): 3.0134661
• Log P: 3.0134661
• 摩尔折射率: 99.6939 cm^3
• 极化性: 37.18863 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.34
• LOG S: -4.63
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3