5-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 430641
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(C(=O)N(Cc2cnccc2)C[C@H]2NC(=O)CC2)sc(cc1)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1ccc(s1)C)Cc1cccnc1
• InChI: InChI=1S/C17H19N3O2S/c1-12-4-6-15(23-12)17(22)20(10-13-3-2-8-18-9-13)11-14-5-7-16(21)19-14/h2-4,6,8-9,14H,5,7,10-11H2,1H3,(H,19,21)/t14-/m0/s1
• InChIKey: HVCGNQMMOQHZEU-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• 别名: 5-methyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(3-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.818201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5731516
• LogD (pH = 7.4): 1.6444043
• Log P: 1.645414
• 摩尔折射率: 89.2908 cm^3
• 极化性: 33.840534 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: 0.99
• LOG S: -1.85
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5