(2S,4R)-N-methyl-1-[2-(pyrazin-2-yl)acetyl]-4-(thiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 641962
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: N1(C(=O)Cc2nccnc2)[C@H](C(=O)NC)C[C@@H](NC(=O)c2sccc2)C1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1nccnc1)NC(=O)c1cccs1
• InChI: InChI=1S/C17H19N5O3S/c1-18-16(24)13-7-12(21-17(25)14-3-2-6-26-14)10-22(13)15(23)8-11-9-19-4-5-20-11/h2-6,9,12-13H,7-8,10H2,1H3,(H,18,24)(H,21,25)/t12-,13+/m1/s1
• InChIKey: UZHSGQPRMKMOOE-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-1-[2-(pyrazin-2-yl)acetyl]-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-1-[2-(pyrazin-2-yl)acetyl]-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• 别名: (4R)-N-methyl-1-(pyrazin-2-ylacetyl)-4-[(2-thienylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.106864
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9543009
• LogD (pH = 7.4): -0.9542975
• Log P: -0.95429736
• 摩尔折射率: 94.3648 cm^3
• 极化性: 36.169518 Å^3
• 极化表面积: 104.29 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: 5
• 质子供体: 2
• Log P: -1.46
• LOG S: -1.99
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5