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

• ChemBase编号: 665185
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1oc(cc1)CCC)CC2)CCc1nc[nH]c1
• Canonical SMILES: CCCc1ccc(o1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H32N4O2/c1-2-3-19-4-5-20(28-19)15-25-12-9-22(10-13-25)8-6-21(27)26(16-22)11-7-18-14-23-17-24-18/h4-5,14,17H,2-3,6-13,15-16H2,1H3,(H,23,24)
• InChIKey: GFKUWTNJDHOQIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7878759
• LogD (pH = 7.4): 0.6816884
• Log P: 1.9505727
• 摩尔折射率: 110.173 cm^3
• 极化性: 42.422443 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: 2.45
• LOG S: -4.1
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 7