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

• ChemBase编号: 684869
• 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)C1OCCC1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C20H24F2N2O3/c21-15-4-3-14(10-16(15)22)12-24-13-20(11-18(24)25)5-7-23(8-6-20)19(26)17-2-1-9-27-17/h3-4,10,17H,1-2,5-9,11-13H2
• InChIKey: QLXMJVTWCOLKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(oxolane-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(oxolane-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(tetrahydro-2-furanylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.953133
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3105475
• LogD (pH = 7.4): 1.3105477
• Log P: 1.3105477
• 摩尔折射率: 95.6055 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: 1.04
• LOG S: -2.85
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3