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

• ChemBase编号: 724005
• 分子式: C20H24F2N2O3
• 平均质量: 378.4129664
• 单一同位素质量: 378.17549908
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1COCC1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)C(=O)C1COCC1
• InChI: InChI=1S/C20H24F2N2O3/c21-16-2-1-14(9-17(16)22)11-24-13-20(10-18(24)25)4-6-23(7-5-20)19(26)15-3-8-27-12-15/h1-2,9,15H,3-8,10-13H2
• InChIKey: LZYDYBBKGNPNQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(oxolane-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(oxolane-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(tetrahydro-3-furanylcarbonyl)-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): 0.9992597
• LogD (pH = 7.4): 0.99926007
• Log P: 0.99926007
• 摩尔折射率: 95.8615 cm^3
• 极化性: 36.476463 Å^3
• 极化表面积: 49.85 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: 1.14
• LOG S: -2.93
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3