8-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 725475
• 分子式: C17H27ClN6O
• 平均质量: 366.88888
• 单一同位素质量: 366.19348719
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1c([nH]c(n1)CCCC)Cl)CC2)N(C)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C17H27ClN6O/c1-4-5-6-13-19-12(14(18)20-13)11-24-9-7-17(8-10-24)15(25)21-16(22-17)23(2)3/h4-11H2,1-3H3,(H,19,20)(H,21,22,25)
• InChIKey: YQEKQMQTUWHWPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 10.316742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30210692
• LogD (pH = 7.4): 1.0528362
• Log P: 1.1334146
• 摩尔折射率: 98.9062 cm^3
• 极化性: 37.924675 Å^3
• 极化表面积: 76.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.34
• 极化表面积: 76.62 Å^2
• 可自由旋转的化学键: 6