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

• ChemBase编号: 326564
• 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(Cc1nc(c[nH]1)C)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1[nH]cc(n1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H31N5O4/c1-17-14-24-20(25-17)16-26-9-7-23(8-10-26)21(29)27(22(30)28(23)11-12-31-2)15-18-5-4-6-19(13-18)32-3/h4-6,13-14H,7-12,15-16H2,1-3H3,(H,24,25)
• InChIKey: KEKPLYZXZSNTFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9186185
• LogD (pH = 7.4): 0.4296645
• Log P: 0.582451
• 摩尔折射率: 119.9356 cm^3
• 极化性: 46.323605 Å^3
• 极化表面积: 91.0 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: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -3.38
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 6