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

• ChemBase编号: 575376
• 分子式: C21H26F2N2O2
• 平均质量: 376.4401464
• 单一同位素质量: 376.19623452
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(C(=O)C2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F)C1CCCC1
• InChI: InChI=1S/C21H26F2N2O2/c22-17-7-6-15(12-18(17)23)13-24-10-3-8-21(20(24)27)9-11-25(14-21)19(26)16-4-1-2-5-16/h6-7,12,16H,1-5,8-11,13-14H2
• InChIKey: BWMHXWULCFPGOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentanecarbonyl-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclopentanecarbonyl-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopentylcarbonyl)-7-(3,4-difluorobenzyl)-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): 3.0477824
• LogD (pH = 7.4): 3.0477834
• Log P: 3.0477834
• 摩尔折射率: 98.5188 cm^3
• 极化性: 37.564068 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: 2.33
• LOG S: -4.1
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3