2-{3-[5-(4-methylphenyl)furan-2-yl]propanoyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 434902
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C12(C(=O)NCCC2)CN(C(=O)CCc2oc(cc2)c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)c1ccc(o1)CCC(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C22H26N2O3/c1-16-3-5-17(6-4-16)19-9-7-18(27-19)8-10-20(25)24-14-12-22(15-24)11-2-13-23-21(22)26/h3-7,9H,2,8,10-15H2,1H3,(H,23,26)
• InChIKey: CFVPEJUNRVZFPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[5-(4-methylphenyl)furan-2-yl]propanoyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{3-[5-(4-methylphenyl)furan-2-yl]propanoyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{3-[5-(4-methylphenyl)-2-furyl]propanoyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.072308
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.409192
• LogD (pH = 7.4): 2.4091923
• Log P: 2.4091923
• 摩尔折射率: 103.8982 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: 2.49
• LOG S: -4.0
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4