6-{[4-(furan-2-yl)phenyl]methyl}-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 331483
• 分子式: C28H32N2O3
• 平均质量: 444.56528
• 单一同位素质量: 444.24129289
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1ccc(c3occc3)cc1)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C28H32N2O3/c1-32-25-6-3-2-5-22(25)12-15-29-27(31)24-19-28(24)13-16-30(17-14-28)20-21-8-10-23(11-9-21)26-7-4-18-33-26/h2-11,18,24H,12-17,19-20H2,1H3,(H,29,31)
• InChIKey: VMQITINGBRRRBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(furan-2-yl)phenyl]methyl}-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[4-(furan-2-yl)phenyl]methyl}-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[4-(2-furyl)benzyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.62816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95359534
• LogD (pH = 7.4): 2.59812
• Log P: 4.090762
• 摩尔折射率: 130.2809 cm^3
• 极化性: 51.817642 Å^3
• 极化表面积: 54.71 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: 1
• Log P: 4.37
• LOG S: -5.5
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7