N-[(3S,4R)-1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 468163
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC)Cc1cc(=O)c(co1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C20H24N2O5/c1-13(23)21-18-11-22(9-16-8-19(24)20(26-3)12-27-16)10-17(18)14-4-6-15(25-2)7-5-14/h4-8,12,17-18H,9-11H2,1-3H3,(H,21,23)/t17-,18+/m0/s1
• InChIKey: PNEMJNDQECSFQD-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.266702
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4967764
• LogD (pH = 7.4): 0.66419494
• Log P: 0.7466128
• 摩尔折射率: 102.6785 cm^3
• 极化性: 39.05714 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.89
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 6