(3R,4R)-4-ethyl-1-(3-methoxy-5-methylthiophene-2-carbonyl)piperidine-3,4-diol

• ChemBase编号: 698594
• 分子式: C14H21NO4S
• 平均质量: 299.38584
• 单一同位素质量: 299.11912916
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)c(cc(s1)C)OC
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1sc(cc1OC)C
• InChI: InChI=1S/C14H21NO4S/c1-4-14(18)5-6-15(8-11(14)16)13(17)12-10(19-3)7-9(2)20-12/h7,11,16,18H,4-6,8H2,1-3H3/t11-,14-/m1/s1
• InChIKey: QOWMTHFPIFGAJV-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(3-methoxy-5-methylthiophene-2-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(3-methoxy-5-methylthiophene-2-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(3-methoxy-5-methyl-2-thienyl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1031731
• LogD (pH = 7.4): 1.1031727
• Log P: 1.1031731
• 摩尔折射率: 77.3228 cm^3
• 极化性: 29.596228 Å^3
• 极化表面积: 70.0 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: 1.4
• LOG S: -2.58
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3