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

• ChemBase编号: 601375
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc([nH]c1)C)CC2)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c[nH]c(n1)C)Cc1ccccc1
• InChI: InChI=1S/C22H29N5O3/c1-17-23-14-19(24-17)16-25-10-8-22(9-11-25)20(28)26(12-13-30-2)21(29)27(22)15-18-6-4-3-5-7-18/h3-7,14H,8-13,15-16H2,1-2H3,(H,23,24)
• InChIKey: XGSLNKMYDOGFTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1829908
• LogD (pH = 7.4): 0.3448672
• Log P: 0.74012226
• 摩尔折射率: 113.4724 cm^3
• 极化性: 43.788586 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -3.22
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6