8-(1H-imidazol-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 593031
• 分子式: C23H31N5O4
• 平均质量: 441.52334
• 单一同位素质量: 441.2376045
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1ncc[nH]1)CC2)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ncc[nH]1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C23H31N5O4/c1-31-16-15-27-21(29)23(8-13-26(14-9-23)17-20-24-10-11-25-20)28(22(27)30)12-7-18-3-5-19(32-2)6-4-18/h3-6,10-11H,7-9,12-17H2,1-2H3,(H,24,25)
• InChIKey: JPESVEKZVYUFEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-imidazol-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1H-imidazol-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-imidazol-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.618489
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.57616526
• LogD (pH = 7.4): 0.61033964
• Log P: 0.73974204
• 摩尔折射率: 120.0991 cm^3
• 极化性: 46.399982 Å^3
• 极化表面积: 91.0 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: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -3.3
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 7