2-(2-methoxyethyl)-8-{[5-(4-methylphenyl)furan-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 467795
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1oc(cc1)c1ccc(cc1)C)CCC2)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2ccc(o2)c2ccc(cc2)C)CCC1=O
• InChI: InChI=1S/C24H32N2O3/c1-19-4-6-20(7-5-19)22-9-8-21(29-22)16-25-13-3-11-24(17-25)12-10-23(27)26(18-24)14-15-28-2/h4-9H,3,10-18H2,1-2H3
• InChIKey: NHOGQZNLTVMGDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-{[5-(4-methylphenyl)furan-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-{[5-(4-methylphenyl)furan-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-{[5-(4-methylphenyl)-2-furyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.04348698
• LogD (pH = 7.4): 1.6289529
• Log P: 3.0490124
• 摩尔折射率: 115.0981 cm^3
• 极化性: 45.826183 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.18
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6