2-[(3,4-difluorophenyl)methyl]-8-[2-(oxolan-3-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 477698
• 分子式: C21H28F2N2O2
• 平均质量: 378.4560264
• 单一同位素质量: 378.21188459
• SMILES: N1(C(=O)CC2(C1)CCN(CCC1COCC1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)CCC1COCC1
• InChI: InChI=1S/C21H28F2N2O2/c22-18-2-1-17(11-19(18)23)13-25-15-21(12-20(25)26)5-8-24(9-6-21)7-3-16-4-10-27-14-16/h1-2,11,16H,3-10,12-15H2
• InChIKey: BCXAZRQMLWHNMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-[2-(oxolan-3-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-[2-(oxolan-3-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-[2-(tetrahydro-3-furanyl)ethyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3666394
• LogD (pH = 7.4): -0.2503074
• Log P: 2.0618079
• 摩尔折射率: 100.8881 cm^3
• 极化性: 38.5482 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.83
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5