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

• ChemBase编号: 464815
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nc[nH]1)C)CC2)CCC(C)C)CC(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1[nH]cnc1C)CC(C)C)C
• InChI: InChI=1S/C21H35N5O2/c1-15(2)6-9-26-20(28)25(12-16(3)4)19(27)21(26)7-10-24(11-8-21)13-18-17(5)22-14-23-18/h14-16H,6-13H2,1-5H3,(H,22,23)
• InChIKey: HZGQFBYMLJVVKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(5-methyl-3H-imidazol-4-yl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-(3-methylbutyl)-8-[(4-methyl-1H-imidazol-5-yl)methyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7555686
• LogD (pH = 7.4): 1.1205983
• Log P: 1.7646806
• 摩尔折射率: 110.5332 cm^3
• 极化性: 42.704865 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.89
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5