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

• ChemBase编号: 426906
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C19H22F2N2O2/c20-15-7-13(8-16(21)9-15)11-23-12-19(10-17(23)24)3-5-22(6-4-19)18(25)14-1-2-14/h7-9,14H,1-6,10-12H2
• InChIKey: SUFUHQCJIVMNFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-cyclopropanecarbonyl-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(cyclopropylcarbonyl)-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): 1.6467112
• LogD (pH = 7.4): 1.6467117
• Log P: 1.6467117
• 摩尔折射率: 89.265 cm^3
• 极化性: 33.910652 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: 1.86
• LOG S: -3.33
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3