N-(1-benzothiophen-5-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 602159
• 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)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C20H19N3O2S/c24-19-10-16(12-23(19)13-17-3-1-2-7-21-17)20(25)22-11-14-4-5-18-15(9-14)6-8-26-18/h1-9,16H,10-13H2,(H,22,25)
• InChIKey: CTSOATHDRUCELY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.245981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6105365
• LogD (pH = 7.4): 1.6279951
• Log P: 1.6282227
• 摩尔折射率: 99.8456 cm^3
• 极化性: 39.756268 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