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

• ChemBase编号: 545187
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C(=O)CC2(C1)CCN(CCC(c1oc(cc1)C)C)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C21H34N2O3/c1-17(19-6-5-18(2)26-19)7-11-22-12-8-21(9-13-22)15-20(24)23(16-21)10-4-14-25-3/h5-6,17H,4,7-16H2,1-3H3
• InChIKey: FIZUMVMGDABQFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7083353
• LogD (pH = 7.4): -0.20300202
• Log P: 1.5697047
• 摩尔折射率: 104.5929 cm^3
• 极化性: 40.31654 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.41
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8