2-{2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

• ChemBase编号: 751280
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C20H25NO4/c1-2-20(25)10-11-21(13-18(20)23)19(24)12-16-15(8-9-17(16)22)14-6-4-3-5-7-14/h3-7,18,23,25H,2,8-13H2,1H3/t18-,20-/m1/s1
• InChIKey: JPWJAAAUBJRCAT-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• IUPAC传统名: 2-{2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• 别名: 2-{2-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

理论计算性质

JChem

• Acid pKa: 13.381829
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1484983
• LogD (pH = 7.4): 1.148498
• Log P: 1.1484985
• 摩尔折射率: 95.3394 cm^3
• 极化性: 37.007977 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.4
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4