methyl (2R,4S)-4-hydroxy-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-2-carboxylate

• ChemBase编号: 349554
• 分子式: C16H21NO4S
• 平均质量: 323.40724
• 单一同位素质量: 323.11912916
• SMILES: N1(C(=O)c2scc3c2CCCC3)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C16H21NO4S/c1-21-16(20)13-8-11(18)6-7-17(13)15(19)14-12-5-3-2-4-10(12)9-22-14/h9,11,13,18H,2-8H2,1H3/t11-,13+/m0/s1
• InChIKey: RQXHIQKKVJSXBA-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.146309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.790267
• LogD (pH = 7.4): 1.7902671
• Log P: 1.7902671
• 摩尔折射率: 83.6252 cm^3
• 极化性: 31.937794 Å^3
• 极化表面积: 66.84 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: 1
• Log P: 1.29
• LOG S: -2.66
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3