2-[(3,5-difluorophenyl)methyl]-8-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 680081
• 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(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C1CCOCC1
• InChI: InChI=1S/C20H26F2N2O2/c21-16-9-15(10-17(22)11-16)13-24-14-20(12-19(24)25)3-5-23(6-4-20)18-1-7-26-8-2-18/h9-11,18H,1-8,12-14H2
• InChIKey: GXCCYFZWUPJTCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-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: 36.71912 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: 3.93
• LOG S: -5.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3