4-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 522586
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N1CCS(=O)(=O)CC1
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N1CCS(=O)(=O)CC1)C)C
• InChI: InChI=1S/C16H26N4O3S/c1-4-14-17-11(2)15(18-14)12-9-19(3)10-13(12)16(21)20-5-7-24(22,23)8-6-20/h12-13H,4-10H2,1-3H3,(H,17,18)/t12-,13-/m0/s1
• InChIKey: WZMNTZXVDSSHEG-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[(3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-{[(3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidin-3-yl]carbonyl}thiomorpholine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 14.671792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.426696
• LogD (pH = 7.4): -2.0692277
• Log P: -1.5836868
• 摩尔折射率: 91.9456 cm^3
• 极化性: 36.42995 Å^3
• 极化表面积: 86.37 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: 5
• 质子供体: 1
• Log P: -1.55
• LOG S: -1.77
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3