8-cyclopentanecarbonyl-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 449873
• 分子式: C21H26F2N2O2
• 平均质量: 376.4401464
• 单一同位素质量: 376.19623452
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1CCCC1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C(=O)C1CCCC1
• InChI: InChI=1S/C21H26F2N2O2/c22-17-9-15(10-18(23)11-17)13-25-14-21(12-19(25)26)5-7-24(8-6-21)20(27)16-3-1-2-4-16/h9-11,16H,1-8,12-14H2
• InChIKey: XUTCZGWSSMFINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopentanecarbonyl-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-cyclopentanecarbonyl-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(cyclopentylcarbonyl)-2-(3,5-difluorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5358481
• LogD (pH = 7.4): 2.535849
• Log P: 2.535849
• 摩尔折射率: 98.467 cm^3
• 极化性: 37.566143 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: 2.99
• LOG S: -4.5
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3