(3R,4R)-4-ethyl-1-(9H-fluorene-9-carbonyl)piperidine-3,4-diol

• ChemBase编号: 740715
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: C1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)c2c(c3c1cccc3)cccc2
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)C1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H23NO3/c1-2-21(25)11-12-22(13-18(21)23)20(24)19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19/h3-10,18-19,23,25H,2,11-13H2,1H3/t18-,21-/m1/s1
• InChIKey: IUDHHWRVEPMGCM-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(9H-fluorene-9-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(9H-fluorene-9-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-(9H-fluoren-9-ylcarbonyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.3660145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0330374
• LogD (pH = 7.4): 2.033037
• Log P: 2.0330374
• 摩尔折射率: 96.7125 cm^3
• 极化性: 38.842392 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -5.2
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2