1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-(9-methyl-9H-carbazol-3-yl)ethan-1-one

• ChemBase编号: 720811
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: n1(c2c(c3c1cccc3)cc(CC(=O)N1C[C@H]([C@@](CC1)(O)CC)O)cc2)C
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)Cc1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C22H26N2O3/c1-3-22(27)10-11-24(14-20(22)25)21(26)13-15-8-9-19-17(12-15)16-6-4-5-7-18(16)23(19)2/h4-9,12,20,25,27H,3,10-11,13-14H2,1-2H3/t20-,22-/m1/s1
• InChIKey: YCLSMHYORYHUDN-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-(9-methyl-9H-carbazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-(9-methylcarbazol-3-yl)ethanone
• 别名: (3R*,4R*)-4-ethyl-1-[(9-methyl-9H-carbazol-3-yl)acetyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381902
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0235834
• LogD (pH = 7.4): 2.0235832
• Log P: 2.0235837
• 摩尔折射率: 105.2757 cm^3
• 极化性: 43.113735 Å^3
• 极化表面积: 65.7 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: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -5.59
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3