2-[2-(1H-imidazol-4-yl)ethyl]-9-[3-(5-methylfuran-2-yl)butyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 521350
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(CCC(c1oc(cc1)C)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C23H34N4O2/c1-18(21-4-3-19(2)29-21)6-11-26-13-9-23(10-14-26)8-5-22(28)27(16-23)12-7-20-15-24-17-25-20/h3-4,15,17-18H,5-14,16H2,1-2H3,(H,24,25)
• InChIKey: KYZUFTCCTHZKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[3-(5-methylfuran-2-yl)butyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[3-(5-methylfuran-2-yl)butyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[3-(5-methyl-2-furyl)butyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1915827
• LogD (pH = 7.4): -0.031894725
• Log P: 1.9257768
• 摩尔折射率: 115.0296 cm^3
• 极化性: 44.189888 Å^3
• 极化表面积: 65.37 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: 2.81
• LOG S: -4.5
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 7