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

• ChemBase编号: 777902
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)Cc1cc(=O)c(co1)OC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C16H24N2O4/c1-4-5-12-7-18(9-14(12)17-11(2)19)8-13-6-15(20)16(21-3)10-22-13/h6,10,12,14H,4-5,7-9H2,1-3H3,(H,17,19)/t12-,14-/m1/s1
• InChIKey: ADBJULLYJZCAPB-TZMCWYRMSA-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-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-4-propylpyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.501818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63856184
• LogD (pH = 7.4): 0.5665626
• Log P: 0.6596174
• 摩尔折射率: 85.3223 cm^3
• 极化性: 32.47464 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.11
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6