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

• ChemBase编号: 328818
• 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(Cc1n(cnc1)C(C)C)CC2)C)C
• Canonical SMILES: O=C1N(C)C(=O)C2(N1C)CCN(CC2)Cc1cncn1C(C)C
• InChI: InChI=1S/C16H25N5O2/c1-12(2)21-11-17-9-13(21)10-20-7-5-16(6-8-20)14(22)18(3)15(23)19(16)4/h9,11-12H,5-8,10H2,1-4H3
• InChIKey: DMZPQBUUSFAQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-8-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-isopropylimidazol-4-yl)methyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1-isopropyl-1H-imidazol-5-yl)methyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5592864
• LogD (pH = 7.4): -0.9199904
• Log P: -0.2248518
• 摩尔折射率: 87.8394 cm^3
• 极化性: 33.513775 Å^3
• 极化表面积: 61.68 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: 0
• Log P: -0.6
• LOG S: -2.33
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3