3-({[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 396599
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: S1(=O)(=O)CC(N(Cc2nc([nH]c2)CC2CCCC2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C15H25N3O2S/c1-18(14-6-7-21(19,20)11-14)10-13-9-16-15(17-13)8-12-4-2-3-5-12/h9,12,14H,2-8,10-11H2,1H3,(H,16,17)
• InChIKey: QDURGDLVJVUACD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-N-methyltetrahydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.259264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41374418
• LogD (pH = 7.4): 0.5669128
• Log P: 0.63832784
• 摩尔折射率: 83.2013 cm^3
• 极化性: 33.413567 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 0.37
• LOG S: -0.78
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5