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

• ChemBase编号: 716625
• 分子式: C25H35N5O3
• 平均质量: 453.5771
• 单一同位素质量: 453.27399001
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc([nH]c1)CCCC)CC2)Cc1ccccc1)CCOC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)CCOC
• InChI: InChI=1S/C25H35N5O3/c1-3-4-10-22-26-17-21(27-22)19-28-13-11-25(12-14-28)23(31)29(15-16-33-2)24(32)30(25)18-20-8-6-5-7-9-20/h5-9,17H,3-4,10-16,18-19H2,1-2H3,(H,26,27)
• InChIKey: GUSNDHDMXSRHPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43188533
• LogD (pH = 7.4): 1.9710056
• Log P: 2.3297954
• 摩尔折射率: 127.3013 cm^3
• 极化性: 49.303635 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.39
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 7