5-oxo-1-(pyridin-3-ylmethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 645188
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)CC(C(=O)NCc2c3c(sc2)CCCC3)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C20H23N3O2S/c24-19-8-15(12-23(19)11-14-4-3-7-21-9-14)20(25)22-10-16-13-26-18-6-2-1-5-17(16)18/h3-4,7,9,13,15H,1-2,5-6,8,10-12H2,(H,22,25)
• InChIKey: ZZJCIKVDGWVHNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(pyridin-3-ylmethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-1-(pyridin-3-ylmethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-1-(3-pyridinylmethyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.274752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9635873
• LogD (pH = 7.4): 2.034852
• Log P: 2.0358615
• 摩尔折射率: 101.5538 cm^3
• 极化性: 38.737164 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: 1.54
• LOG S: -1.91
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5