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

• ChemBase编号: 335163
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nc[nH]1)C)CC2)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1[nH]cnc1C)C)C
• InChI: InChI=1S/C16H25N5O2/c1-11(2)21-14(22)16(19(4)15(21)23)5-7-20(8-6-16)9-13-12(3)17-10-18-13/h10-11H,5-9H2,1-4H3,(H,17,18)
• InChIKey: UCFNAYPXTXEEHU-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-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-methyl-8-[(5-methyl-3H-imidazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-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): -2.876354
• LogD (pH = 7.4): -0.9991365
• Log P: -0.3171577
• 摩尔折射率: 87.5342 cm^3
• 极化性: 33.51914 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.39
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2