1-methoxy-8-[3-(5-methylfuran-2-yl)butyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 374259
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C2(CCN(CC2)CCC(c2oc(cc2)C)C)CCC1=O)OC
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C18H28N2O3/c1-14(16-5-4-15(2)23-16)7-11-19-12-9-18(10-13-19)8-6-17(21)20(18)22-3/h4-5,14H,6-13H2,1-3H3
• InChIKey: PBBYRTDDYOCQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methoxy-8-[3-(5-methylfuran-2-yl)butyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methoxy-8-[3-(5-methylfuran-2-yl)butyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methoxy-8-[3-(5-methyl-2-furyl)butyl]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4773668
• LogD (pH = 7.4): 0.15827674
• Log P: 1.6723208
• 摩尔折射率: 89.9803 cm^3
• 极化性: 34.798794 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.48
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5