2-[2-(1H-imidazol-4-yl)ethyl]-8-[(5-methylfuran-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 352625
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1oc(cc1)C)CCC2)CCc1nc[nH]c1
• Canonical SMILES: Cc1ccc(o1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C20H28N4O2/c1-16-3-4-18(26-16)12-23-9-2-7-20(13-23)8-5-19(25)24(14-20)10-6-17-11-21-15-22-17/h3-4,11,15H,2,5-10,12-14H2,1H3,(H,21,22)
• InChIKey: LRIRRKAMPBGDNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(5-methylfuran-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(5-methylfuran-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(5-methyl-2-furyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.10183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.559809
• LogD (pH = 7.4): -0.07948862
• Log P: 1.139389
• 摩尔折射率: 100.894 cm^3
• 极化性: 38.743557 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: 1.51
• LOG S: -3.09
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5