1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 418541
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C20H28N2O3/c1-5-20(25)6-7-22(11-17(20)23)18(24)10-15-14(4)21-19-13(3)8-12(2)9-16(15)19/h8-9,17,21,23,25H,5-7,10-11H2,1-4H3/t17-,20-/m1/s1
• InChIKey: VWZCWSWIMSKIDY-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: (3R*,4R*)-4-ethyl-1-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381757
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0074337
• LogD (pH = 7.4): 2.0074332
• Log P: 2.0074337
• 摩尔折射率: 99.2834 cm^3
• 极化性: 39.10948 Å^3
• 极化表面积: 76.56 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: 3
• Log P: 2.59
• LOG S: -3.92
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 3