(3R,4R)-4-ethyl-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3,4-diol

• ChemBase编号: 727904
• 分子式: C14H21NO4S
• 平均质量: 299.38584
• 单一同位素质量: 299.11912916
• SMILES: N1(C(=O)c2sc(cc2)COC)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CC[C@]([C@@H](C1)O)(O)CC
• InChI: InChI=1S/C14H21NO4S/c1-3-14(18)6-7-15(8-12(14)16)13(17)11-5-4-10(20-11)9-19-2/h4-5,12,16,18H,3,6-9H2,1-2H3/t12-,14-/m1/s1
• InChIKey: RLGHXBICTZDKRQ-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6231997
• LogD (pH = 7.4): 0.6231993
• Log P: 0.62319976
• 摩尔折射率: 77.1545 cm^3
• 极化性: 29.69148 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.73
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4