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

• ChemBase编号: 603654
• 分子式: C20H26F2N2O2
• 平均质量: 364.4294464
• 单一同位素质量: 364.19623452
• SMILES: N1(C(=O)CC2(C1)CCN(C1CCOCC1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)C1CCOCC1
• InChI: InChI=1S/C20H26F2N2O2/c21-17-2-1-15(11-18(17)22)13-24-14-20(12-19(24)25)5-7-23(8-6-20)16-3-9-26-10-4-16/h1-2,11,16H,3-10,12-14H2
• InChIKey: AFWXCWQKHJROHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(tetrahydro-2H-pyran-4-yl)-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): -1.825606
• LogD (pH = 7.4): -0.70115966
• Log P: 1.6012073
• 摩尔折射率: 96.0701 cm^3
• 极化性: 36.717033 Å^3
• 极化表面积: 32.78 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: 3.81
• LOG S: -5.11
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3