(3S,4S)-1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}piperidine-3,4-diol

• ChemBase编号: 725772
• 分子式: C15H21NO3S
• 平均质量: 295.39714
• 单一同位素质量: 295.12421454
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C15H21NO3S/c17-11-6-7-16(9-12(11)18)15(19)14-8-10-4-2-1-3-5-13(10)20-14/h8,11-12,17-18H,1-7,9H2/t11-,12-/m0/s1
• InChIKey: UILSHCVPWWLQQA-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)piperidine-3,4-diol

理论计算性质

JChem

• 摩尔折射率: 78.6624 cm^3
• 极化性: 29.91777 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.645928
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8411468
• LogD (pH = 7.4): 1.8411466
• Log P: 1.8411468

Provided by Chembridge

• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.93