8-{3-[5-(4-methylphenyl)furan-2-yl]propanoyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 571314
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(oc(cc1)CCC(=O)N1CCC2(CC(=O)NC2)CC1)c1ccc(cc1)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)CCc1ccc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C22H26N2O3/c1-16-2-4-17(5-3-16)19-8-6-18(27-19)7-9-21(26)24-12-10-22(11-13-24)14-20(25)23-15-22/h2-6,8H,7,9-15H2,1H3,(H,23,25)
• InChIKey: GVRJFFQCGDSANP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-[5-(4-methylphenyl)furan-2-yl]propanoyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{3-[5-(4-methylphenyl)furan-2-yl]propanoyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{3-[5-(4-methylphenyl)-2-furyl]propanoyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.093532
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8972578
• LogD (pH = 7.4): 1.8972579
• Log P: 1.8972579
• 摩尔折射率: 103.8464 cm^3
• 极化性: 41.121895 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.92
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4