(3S,4S)-3-[2-(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)-1H-imidazol-1-yl]-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 468793
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: c1(c2n([C@@H]3CS(=O)(=O)C[C@H]3O)ccn2)c(=O)[nH]c2c(c1)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)c1nccn1[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C18H19N3O4S/c1-10-5-11(2)16-12(6-10)7-13(18(23)20-16)17-19-3-4-21(17)14-8-26(24,25)9-15(14)22/h3-7,14-15,22H,8-9H2,1-2H3,(H,20,23)/t14-,15-/m1/s1
• InChIKey: DLCRBICQQHDXDN-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-[2-(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)-1H-imidazol-1-yl]-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-[2-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)imidazol-1-yl]-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: 3-{1-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-1H-imidazol-2-yl}-6,8-dimethylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.153469
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.86173236
• LogD (pH = 7.4): 0.8645756
• Log P: 0.86461276
• 摩尔折射率: 98.3769 cm^3
• 极化性: 37.639576 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.44
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 2