2-methyl-8-[3-(5-methylfuran-2-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 414322
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cc(c3oc(cc3)C)ccc1)CC2)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C21H24N2O3/c1-15-6-7-18(26-15)16-4-3-5-17(12-16)20(25)23-10-8-21(9-11-23)13-19(24)22(2)14-21/h3-7,12H,8-11,13-14H2,1-2H3
• InChIKey: ZBAJPLOYFKUGLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[3-(5-methylfuran-2-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-[3-(5-methylfuran-2-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[3-(5-methyl-2-furyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.618246
• LogD (pH = 7.4): 1.6182462
• Log P: 1.6182462
• 摩尔折射率: 100.1677 cm^3
• 极化性: 39.061974 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.43
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2