2-(5-acetylthiophen-3-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethan-1-one

• ChemBase编号: 334067
• 分子式: C15H21NO4S
• 平均质量: 311.39654
• 单一同位素质量: 311.11912916
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H21NO4S/c1-3-15(20)4-5-16(8-13(15)18)14(19)7-11-6-12(10(2)17)21-9-11/h6,9,13,18,20H,3-5,7-8H2,1-2H3/t13-,15-/m1/s1
• InChIKey: MUIOGKGREHXOGQ-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethanone
• 别名: 1-(4-{2-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 13.369546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15279645
• LogD (pH = 7.4): 0.15279603
• Log P: 0.15279649
• 摩尔折射率: 80.2575 cm^3
• 极化性: 31.097013 Å^3
• 极化表面积: 77.84 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: 0.32
• LOG S: -1.74
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4