2-[(3,5-difluorophenyl)methyl]-8-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 853211
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cocc1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C(=O)c1cocc1
• InChI: InChI=1S/C20H20F2N2O3/c21-16-7-14(8-17(22)9-16)11-24-13-20(10-18(24)25)2-4-23(5-3-20)19(26)15-1-6-27-12-15/h1,6-9,12H,2-5,10-11,13H2
• InChIKey: XIRDNJQIMDFVFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(3-furoyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.64
• 极化表面积: 53.76 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8613353
• LogD (pH = 7.4): 1.8613354
• Log P: 1.8613354
• 摩尔折射率: 95.0497 cm^3
• 极化性: 35.41251 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3