methyl (2R,4S)-4-hydroxy-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 836288
• 分子式: C17H23NO4S
• 平均质量: 337.43382
• 单一同位素质量: 337.13477922
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C17H23NO4S/c1-17(2,21)8-6-13-4-5-14(23-13)11-18-9-7-12(19)10-15(18)16(20)22-3/h4-5,12,15,19,21H,7,9-11H2,1-3H3/t12-,15+/m0/s1
• InChIKey: WCXLHCPRZXAMNS-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]methyl}piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.635841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91733336
• LogD (pH = 7.4): 1.501479
• Log P: 1.5175025
• 摩尔折射率: 87.1028 cm^3
• 极化性: 34.662067 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -0.83
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6