2-{2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-3-(thiophen-2-yl)cyclopent-2-en-1-one

• ChemBase编号: 691543
• 分子式: C16H19NO4S
• 平均质量: 321.39136
• 单一同位素质量: 321.10347909
• SMILES: C1(=C(c2sccc2)CCC1=O)CC(=O)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CN(CC[C@@H]1O)C(=O)CC1=C(CCC1=O)c1cccs1
• InChI: InChI=1S/C16H19NO4S/c18-12-4-3-10(15-2-1-7-22-15)11(12)8-16(21)17-6-5-13(19)14(20)9-17/h1-2,7,13-14,19-20H,3-6,8-9H2/t13-,14-/m0/s1
• InChIKey: GBYIJWAJJVNNNM-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-3-(thiophen-2-yl)cyclopent-2-en-1-one
• IUPAC传统名: 2-{2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-3-(thiophen-2-yl)cyclopent-2-en-1-one
• 别名: 2-{2-[(3S*,4S*)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-3-(2-thienyl)cyclopent-2-en-1-one

理论计算性质

JChem

• Acid pKa: 13.646138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25828063
• LogD (pH = 7.4): 0.2582806
• Log P: 0.25828087
• 摩尔折射率: 83.0671 cm^3
• 极化性: 32.042313 Å^3
• 极化表面积: 77.84 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: 2
• Log P: 0.58
• LOG S: -2.04
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3