(3S,4S)-4-methyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidine-3,4-diol

• ChemBase编号: 589172
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C(=O)(c1c2NCCCc2ccc1)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C16H22N2O3/c1-16(21)7-9-18(10-13(16)19)15(20)12-6-2-4-11-5-3-8-17-14(11)12/h2,4,6,13,17,19,21H,3,5,7-10H2,1H3/t13-,16-/m0/s1
• InChIKey: QMPBLRANHBLBND-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-(1,2,3,4-tetrahydroquinolin-8-ylcarbonyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466089
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7854047
• LogD (pH = 7.4): 0.786797
• Log P: 0.7868151
• 摩尔折射率: 82.4938 cm^3
• 极化性: 30.597614 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.01
• LOG S: -2.18
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 1