7-[(3,4-difluorophenyl)methyl]-2-(furan-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 650107
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccco1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H20F2N2O3/c21-15-5-4-14(11-16(15)22)12-23-8-2-6-20(19(23)26)7-9-24(13-20)18(25)17-3-1-10-27-17/h1,3-5,10-11H,2,6-9,12-13H2
• InChIKey: XCGQSJCURYHQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(furan-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(furan-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-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: 35.41371 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: -4.35
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3