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

• ChemBase编号: 818774
• 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)CCc1ccc(cc1)OC)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)N(CCc1ccc(cc1)OC)C(=O)N(C2=O)C
• InChI: InChI=1S/C25H35N5O3/c1-4-5-6-22-26-17-20(27-22)18-29-15-12-25(13-16-29)23(31)28(2)24(32)30(25)14-11-19-7-9-21(33-3)10-8-19/h7-10,17H,4-6,11-16,18H2,1-3H3,(H,26,27)
• InChIKey: YMJUBAXNYSCHRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-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): 0.6224931
• LogD (pH = 7.4): 2.1562104
• Log P: 2.507761
• 摩尔折射率: 127.476 cm^3
• 极化性: 49.28884 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.1
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6