N-(1-benzothiophen-5-ylmethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 459803
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: N1(C(=O)CC(C(=O)NCc2cc3c(scc3)cc2)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C20H19N3O2S/c24-19-9-17(13-23(19)12-15-2-1-6-21-10-15)20(25)22-11-14-3-4-18-16(8-14)5-7-26-18/h1-8,10,17H,9,11-13H2,(H,22,25)
• InChIKey: LRLUNVABJKFMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.239953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4744765
• LogD (pH = 7.4): 1.5457412
• Log P: 1.5467508
• 摩尔折射率: 100.3678 cm^3
• 极化性: 39.755413 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.34
• LOG S: -2.56
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5