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

• ChemBase编号: 850504
• 分子式: C21H22F2N2O3
• 平均质量: 388.4077864
• 单一同位素质量: 388.15984901
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4cc(c(cc4)F)F)CCC3)CC2)c(occ1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccoc1C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H22F2N2O3/c1-14-16(5-10-28-14)19(26)25-9-7-21(13-25)6-2-8-24(20(21)27)12-15-3-4-17(22)18(23)11-15/h3-5,10-11H,2,6-9,12-13H2,1H3
• InChIKey: LKYVVZCXFMCMEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(2-methylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(2-methylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-(2-methyl-3-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): 2.572831
• LogD (pH = 7.4): 2.5728312
• Log P: 2.5728312
• 摩尔折射率: 100.2512 cm^3
• 极化性: 37.16312 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: 2.24
• LOG S: -4.3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3