7-methyl-2-(5-phenoxyfuran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 439662
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2oc(cc2)Oc2ccccc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C20H22N2O4/c1-21-12-5-10-20(19(21)24)11-13-22(14-20)18(23)16-8-9-17(26-16)25-15-6-3-2-4-7-15/h2-4,6-9H,5,10-14H2,1H3
• InChIKey: KKLUNMYGQOUPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(5-phenoxyfuran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(5-phenoxyfuran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-(5-phenoxy-2-furoyl)-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): 1.8729719
• LogD (pH = 7.4): 1.8729721
• Log P: 1.8729721
• 摩尔折射率: 95.4277 cm^3
• 极化性: 36.716118 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.36
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3