1-ethyl-8-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 630063
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(n2cncc2)cc1)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H23N5O2/c1-2-24-18(26)21-17(25)19(24)7-10-22(11-8-19)13-15-3-5-16(6-4-15)23-12-9-20-14-23/h3-6,9,12,14H,2,7-8,10-11,13H2,1H3,(H,21,25,26)
• InChIKey: WAKJSGXBPAZQRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{[4-(imidazol-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[4-(1H-imidazol-1-yl)benzyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.497967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.718678
• LogD (pH = 7.4): -0.6462127
• Log P: 0.6888797
• 摩尔折射率: 108.7433 cm^3
• 极化性: 38.312157 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.04
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4