(2S,4R)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(thiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 518272
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c12n(c(cn1)CNC(=O)[C@H]1NC[C@H](NC(=O)c3sccc3)C1)cccc2C
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)c1cccs1)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C19H21N5O2S/c1-12-4-2-6-24-14(10-21-17(12)24)11-22-18(25)15-8-13(9-20-15)23-19(26)16-5-3-7-27-16/h2-7,10,13,15,20H,8-9,11H2,1H3,(H,22,25)(H,23,26)/t13-,15+/m1/s1
• InChIKey: LJNAJOYWWNRQGV-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-4-[(2-thienylcarbonyl)amino]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.379779
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.196565
• LogD (pH = 7.4): -0.9928024
• Log P: 0.5951143
• 摩尔折射率: 104.1725 cm^3
• 极化性: 39.23422 Å^3
• 极化表面积: 87.53 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: 4
• 质子供体: 3
• Log P: 1.05
• LOG S: -2.89
• 极化表面积: 87.53 Å^2
• 可自由旋转的化学键: 5