N-{[1-(furan-3-ylmethyl)pyrrolidin-3-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 417710
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1([nH]c2c(c1)scc2)C(=O)NCC1CN(Cc2cocc2)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)NCC1CCN(C1)Cc1cocc1
• InChI: InChI=1S/C17H19N3O2S/c21-17(15-7-16-14(19-15)3-6-23-16)18-8-12-1-4-20(9-12)10-13-2-5-22-11-13/h2-3,5-7,11-12,19H,1,4,8-10H2,(H,18,21)
• InChIKey: GBRGACMWWVRVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-3-ylmethyl)pyrrolidin-3-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-{[1-(furan-3-ylmethyl)pyrrolidin-3-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-{[1-(3-furylmethyl)pyrrolidin-3-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.869431
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.9337191
• LogD (pH = 7.4): 0.8236057
• Log P: 1.7466034
• 摩尔折射率: 90.5823 cm^3
• 极化性: 35.318336 Å^3
• 极化表面积: 61.27 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: 3
• 质子供体: 2
• Log P: 3.76
• LOG S: -4.81
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 5