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

• ChemBase编号: 415691
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)Cc1cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C20H24N2O4/c1-13-4-6-15(7-5-13)17-10-22(11-18(17)21-14(2)23)9-16-8-19(24)20(25-3)12-26-16/h4-8,12,17-18H,9-11H2,1-3H3,(H,21,23)/t17-,18+/m0/s1
• InChIKey: SQZQHRCZCLGKOR-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-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.489364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.01461141
• LogD (pH = 7.4): 1.3010206
• Log P: 1.4177054
• 摩尔折射率: 101.2565 cm^3
• 极化性: 38.28878 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.23
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5