(4R)-4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one

• ChemBase编号: 1721
• 分子式: C16H21NO3
• 平均质量: 275.34284
• 单一同位素质量: 275.15214354
• SMILES: c1(cc(c(cc1)OC)OC1CCCC1)[C@H]1CC(=O)NC1
• Canonical SMILES: COc1ccc(cc1OC1CCCC1)[C@@H]1CNC(=O)C1
• InChI: InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1
• InChIKey: HJORMJIFDVBMOB-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one
• IUPAC传统名: (S)-rolipram
• 别名: (S)-Rolipram; 4-[3-(Cyclopentyloxy)-4-Methoxyphenyl]-2-Pyrrolidinone; (R)-Rolipram

登记号

• CAS号: 61413-54-5
• PubChem SID: 46508075; 160965177; 46507909; 46507984
• PubChem CID: 448055

理论计算性质

JChem

• Acid pKa: 14.28277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9585267
• LogD (pH = 7.4): 1.9585267
• Log P: 1.9585268
• 摩尔折射率: 76.1641 cm^3
• 极化性: 29.84816 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.51
• LOG S: -3.61
• 溶解度: 6.72e-02 g/l

详细说明

DrugBank - DB03606

• Drug Groups: experimental
• Description: A phosphodiesterase inhibitor with antidepressant properties. [PubChem]

DrugBank - DB01954

• Drug Groups: experimental
• Description: A phosphodiesterase inhibitor with antidepressant properties. [PubChem]

DrugBank - DB04149

• Drug Groups: experimental
• Description: A phosphodiesterase inhibitor with antidepressant properties. [PubChem]