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

• ChemBase编号: 756977
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: n1(ccc2c1cccc2)CC(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C17H22N2O3/c1-2-17(22)8-10-19(11-15(17)20)16(21)12-18-9-7-13-5-3-4-6-14(13)18/h3-7,9,15,20,22H,2,8,10-12H2,1H3/t15-,17-/m1/s1
• InChIKey: BQVIGNSDPMUDEQ-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.381862
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.84494066
• LogD (pH = 7.4): 0.84494025
• Log P: 0.84494066
• 摩尔折射率: 83.725 cm^3
• 极化性: 33.818966 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: 1.81
• LOG S: -2.95
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3