N-[(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 577062
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(C(=O)N2C[C@@H](c3oc(cc3)C)[C@@H](C2)NC(=O)C)c(oc(c1)C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C18H22N2O4/c1-10-5-6-17(24-10)15-8-20(9-16(15)19-13(4)21)18(22)14-7-11(2)23-12(14)3/h5-7,15-16H,8-9H2,1-4H3,(H,19,21)/t15-,16-/m1/s1
• InChIKey: SGWZXGFORNLYSJ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(2,5-dimethyl-3-furoyl)-4-(5-methyl-2-furyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.80012
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.75877815
• LogD (pH = 7.4): 0.7587782
• Log P: 0.7587783
• 摩尔折射率: 89.548 cm^3
• 极化性: 33.373722 Å^3
• 极化表面积: 75.69 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.2
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 3