3-benzyl-1-(3-methoxypropyl)-8-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 600727
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc(c[nH]1)C)CC2)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1[nH]cc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C23H31N5O3/c1-18-15-24-20(25-18)17-26-12-9-23(10-13-26)21(29)27(16-19-7-4-3-5-8-19)22(30)28(23)11-6-14-31-2/h3-5,7-8,15H,6,9-14,16-17H2,1-2H3,(H,24,25)
• InChIKey: WHJSGHHRLXAKSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7009884
• LogD (pH = 7.4): 0.6472952
• Log P: 0.800082
• 摩尔折射率: 118.3378 cm^3
• 极化性: 45.62861 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -3.69
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 7