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

• ChemBase编号: 344699
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccco1)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H20F2N2O3/c21-15-5-1-4-14(17(15)22)12-23-9-3-7-20(19(23)26)8-10-24(13-20)18(25)16-6-2-11-27-16/h1-2,4-6,11H,3,7-10,12-13H2
• InChIKey: UNLVZAOCGBZTJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(furan-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(furan-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2-(2-furoyl)-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): 2.2932708
• LogD (pH = 7.4): 2.2932708
• Log P: 2.2932708
• 摩尔折射率: 94.979 cm^3
• 极化性: 35.413574 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -4.13
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3