8-(furan-3-ylmethyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 785923
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cocc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)Cc1cocc1
• InChI: InChI=1S/C19H26N4O2/c24-18-2-6-19(14-23(18)8-3-17-10-20-15-21-17)5-1-7-22(13-19)11-16-4-9-25-12-16/h4,9-10,12,15H,1-3,5-8,11,13-14H2,(H,20,21)
• InChIKey: OUFLQHYBARFLQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-3-ylmethyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(furan-3-ylmethyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-furylmethyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.546583
• LogD (pH = 7.4): -0.042890925
• Log P: 1.0198267
• 摩尔折射率: 95.8668 cm^3
• 极化性: 36.97897 Å^3
• 极化表面积: 65.37 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: 1
• Log P: 1.05
• LOG S: -2.59
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5