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

• ChemBase编号: 335716
• 分子式: C21H35N5O3
• 平均质量: 405.5343
• 单一同位素质量: 405.27399001
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc([nH]c1)CCCC)CC2)CCOC)C(C)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)N(CCOC)C(=O)N(C2=O)C(C)C
• InChI: InChI=1S/C21H35N5O3/c1-5-6-7-18-22-14-17(23-18)15-24-10-8-21(9-11-24)19(27)26(16(2)3)20(28)25(21)12-13-29-4/h14,16H,5-13,15H2,1-4H3,(H,22,23)
• InChIKey: FTRIOCNPVFNVEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5065615
• LogD (pH = 7.4): 1.0271554
• Log P: 1.3787053
• 摩尔折射率: 111.8561 cm^3
• 极化性: 43.4119 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.71
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5