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

• ChemBase编号: 750824
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ncccc2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N(Cc1ccccn1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C18H21N3O3S/c1-24-12-15-6-7-16(25-15)18(23)21(10-13-4-2-3-9-19-13)11-14-5-8-17(22)20-14/h2-4,6-7,9,14H,5,8,10-12H2,1H3,(H,20,22)/t14-/m0/s1
• InChIKey: CZLDRVUNQBQJBD-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.548198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0715688
• LogD (pH = 7.4): 1.0890136
• Log P: 1.0892411
• 摩尔折射率: 95.0635 cm^3
• 极化性: 36.474026 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.94
• LOG S: -1.03
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7