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

• ChemBase编号: 362603
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c(nc1C)CC)CC2)C)CCc1ccccc1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)CCc1ccccc1)C
• InChI: InChI=1S/C23H31N5O2/c1-4-20-24-17(2)19(25-20)16-27-14-11-23(12-15-27)21(29)28(22(30)26(23)3)13-10-18-8-6-5-7-9-18/h5-9H,4,10-16H2,1-3H3,(H,24,25)
• InChIKey: YAJBLNLGGAMPET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2147157
• LogD (pH = 7.4): 0.9898988
• Log P: 1.7461942
• 摩尔折射率: 116.802 cm^3
• 极化性: 44.849686 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.82
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5