N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 413020
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: N1(C(=O)c2[nH]c3c(c2)scc3)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)c1[nH]c2c(c1)scc2
• InChI: InChI=1S/C18H19N3O3S/c1-10-3-4-16(24-10)12-8-21(9-15(12)19-11(2)22)18(23)14-7-17-13(20-14)5-6-25-17/h3-7,12,15,20H,8-9H2,1-2H3,(H,19,22)/t12-,15-/m1/s1
• InChIKey: BJVCFGMXVHEBGV-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(5-methyl-2-furyl)-1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.810418
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1247026
• LogD (pH = 7.4): 1.1232433
• Log P: 1.1247213
• 摩尔折射率: 94.5891 cm^3
• 极化性: 36.79268 Å^3
• 极化表面积: 78.34 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: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.2
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 3