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

• ChemBase编号: 427379
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nc[nH]1)C)CC2)C)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1[nH]cnc1C)C)C
• InChI: InChI=1S/C17H27N5O2/c1-12(2)9-22-15(23)17(20(4)16(22)24)5-7-21(8-6-17)10-14-13(3)18-11-19-14/h11-12H,5-10H2,1-4H3,(H,18,19)
• InChIKey: YHTYXTINLQQXMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-[(5-methyl-3H-imidazol-4-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-methyl-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): -2.405434
• LogD (pH = 7.4): -0.52821636
• Log P: 0.1537625
• 摩尔折射率: 92.111 cm^3
• 极化性: 35.354527 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.46
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3