5-oxo-1-(pyridin-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 635997
• 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)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C20H23N3O2S/c24-19-9-14(11-23(19)12-16-5-3-4-8-21-16)20(25)22-10-15-13-26-18-7-2-1-6-17(15)18/h3-5,8,13-14H,1-2,6-7,9-12H2,(H,22,25)
• InChIKey: DKERZAFIDISMOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(pyridin-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-1-(pyridin-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-1-(2-pyridinylmethyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.280741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0996473
• LogD (pH = 7.4): 2.117106
• Log P: 2.1173334
• 摩尔折射率: 101.0316 cm^3
• 极化性: 38.738 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