N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1-benzothiophene-5-carboxamide

• ChemBase编号: 536239
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: N(C(=O)c1cc2c(scc2)cc1)(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1ccc2c(c1)ccs2)Cc1ccccn1
• InChI: InChI=1S/C20H19N3O2S/c24-19-7-5-17(22-19)13-23(12-16-3-1-2-9-21-16)20(25)15-4-6-18-14(11-15)8-10-26-18/h1-4,6,8-11,17H,5,7,12-13H2,(H,22,24)/t17-/m0/s1
• InChIKey: PIEJOOPVUKCSAT-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1-benzothiophene-5-carboxamide
• IUPAC传统名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1-benzothiophene-5-carboxamide
• 别名: N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(2-pyridinylmethyl)-1-benzothiophene-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.007092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0264957
• LogD (pH = 7.4): 2.043941
• Log P: 2.0441685
• 摩尔折射率: 100.1625 cm^3
• 极化性: 39.544518 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: 1.16
• LOG S: -1.55
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5