2-{2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

• ChemBase编号: 492712
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C20H25NO3/c1-14-13-21(11-10-20(14,2)24)19(23)12-17-16(8-9-18(17)22)15-6-4-3-5-7-15/h3-7,14,24H,8-13H2,1-2H3/t14-,20+/m1/s1
• InChIKey: FADUDTOBGJXSNR-VLIAUNLRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.714888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.795594
• LogD (pH = 7.4): 1.7955943
• Log P: 1.7955945
• 摩尔折射率: 94.1347 cm^3
• 极化性: 36.381363 Å^3
• 极化表面积: 57.61 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: 1
• Log P: 2.65
• LOG S: -3.85
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3