1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 708514
• 分子式: C12H18N2O3S2
• 平均质量: 302.41292
• 单一同位素质量: 302.07588445
• SMILES: N1(C(=O)CSc2nc(cs2)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CSc1scc(n1)C
• InChI: InChI=1S/C12H18N2O3S2/c1-8-6-18-11(13-8)19-7-10(16)14-4-3-12(2,17)9(15)5-14/h6,9,15,17H,3-5,7H2,1-2H3/t9-,12+/m0/s1
• InChIKey: RFYSCKZIXOJMAQ-JOYOIKCWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: (3S*,4R*)-4-methyl-1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2087636
• LogD (pH = 7.4): -0.20872445
• Log P: -0.20872357
• 摩尔折射率: 75.3975 cm^3
• 极化性: 29.488068 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.44
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3