2-(furan-3-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 464751
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)c2cocc2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1cocc1
• InChI: InChI=1S/C21H24N2O3/c1-16-4-2-5-17(12-16)13-22-9-3-7-21(20(22)25)8-10-23(15-21)19(24)18-6-11-26-14-18/h2,4-6,11-12,14H,3,7-10,13,15H2,1H3
• InChIKey: VEPKJQJWERXYGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-3-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(furan-3-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-furoyl)-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6012871
• LogD (pH = 7.4): 2.6012874
• Log P: 2.6012874
• 摩尔折射率: 99.7099 cm^3
• 极化性: 37.716465 Å^3
• 极化表面积: 53.76 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: 2.02
• LOG S: -3.57
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3