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

• ChemBase编号: 328648
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)c2cc3c(OCC3)cc2)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C20H22N2O4/c1-12-3-5-19(26-12)16-10-22(11-17(16)21-13(2)23)20(24)15-4-6-18-14(9-15)7-8-25-18/h3-6,9,16-17H,7-8,10-11H2,1-2H3,(H,21,23)/t16-,17-/m1/s1
• InChIKey: BZKNUJXOEHSTGX-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.934872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1016271
• LogD (pH = 7.4): 1.1016273
• Log P: 1.1016273
• 摩尔折射率: 96.508 cm^3
• 极化性: 36.49731 Å^3
• 极化表面积: 71.78 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: 1.67
• LOG S: -3.21
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 3