2-ethyl-8-(5-methyl-2-phenylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 350906
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C22H26N2O3/c1-3-23-15-22(14-19(23)25)9-11-24(12-10-22)21(26)18-13-16(2)27-20(18)17-7-5-4-6-8-17/h4-8,13H,3,9-12,14-15H2,1-2H3
• InChIKey: QPRVGMUJIDQBSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(5-methyl-2-phenylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-(5-methyl-2-phenylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-(5-methyl-2-phenyl-3-furoyl)-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): 1.9750539
• LogD (pH = 7.4): 1.9750541
• Log P: 1.9750541
• 摩尔折射率: 104.9163 cm^3
• 极化性: 40.913635 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: 2.81
• LOG S: -4.27
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3