1-(2-methoxyethyl)-8-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 342376
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nc[nH]1)C)CC2)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1[nH]cnc1C)CCc1ccccc1
• InChI: InChI=1S/C23H31N5O3/c1-18-20(25-17-24-18)16-26-12-9-23(10-13-26)21(29)27(22(30)28(23)14-15-31-2)11-8-19-6-4-3-5-7-19/h3-7,17H,8-16H2,1-2H3,(H,24,25)
• InChIKey: KAFFGTNJZZAOMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-[(5-methyl-3H-imidazol-4-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6446301
• LogD (pH = 7.4): 0.2315366
• Log P: 0.87561816
• 摩尔折射率: 118.7779 cm^3
• 极化性: 45.630054 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.25
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 7