6-[4-(furan-2-yl)benzoyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 528974
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: C12(C(C1)C(=O)NCCc1cc(OC)ccc1)CCN(C(=O)c1ccc(c3occc3)cc1)CC2
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CC21CCN(CC2)C(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C28H30N2O4/c1-33-23-5-2-4-20(18-23)11-14-29-26(31)24-19-28(24)12-15-30(16-13-28)27(32)22-9-7-21(8-10-22)25-6-3-17-34-25/h2-10,17-18,24H,11-16,19H2,1H3,(H,29,31)
• InChIKey: IKKXMRUMPFYMHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(furan-2-yl)benzoyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[4-(furan-2-yl)benzoyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[4-(2-furyl)benzoyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.358293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4473574
• LogD (pH = 7.4): 3.4473577
• Log P: 3.4473577
• 摩尔折射率: 130.61 cm^3
• 极化性: 51.25512 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -6.62
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6