(3R,4R)-4-ethyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidine-3,4-diol

• ChemBase编号: 457014
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C17H24N2O3/c1-2-17(22)7-8-19(11-15(17)20)16(21)13-9-12-5-3-4-6-14(12)18-10-13/h9-10,15,20,22H,2-8,11H2,1H3/t15-,17-/m1/s1
• InChIKey: HANVGOZZRZLONT-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.3815365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.76788145
• LogD (pH = 7.4): 0.8100326
• Log P: 0.8106
• 摩尔折射率: 83.8149 cm^3
• 极化性: 32.167572 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.16
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2