(2S,4R)-N-methyl-1-(pyrazine-2-carbonyl)-4-[2-(thiophen-3-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 532123
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: N1(C(=O)c2nccnc2)[C@H](C(=O)NC)C[C@H](C1)NC(=O)Cc1cscc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1nccnc1)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C17H19N5O3S/c1-18-16(24)14-7-12(21-15(23)6-11-2-5-26-10-11)9-22(14)17(25)13-8-19-3-4-20-13/h2-5,8,10,12,14H,6-7,9H2,1H3,(H,18,24)(H,21,23)/t12-,14+/m1/s1
• InChIKey: BDUBEMHUVUPUPR-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-1-(pyrazine-2-carbonyl)-4-[2-(thiophen-3-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-1-(pyrazine-2-carbonyl)-4-[2-(thiophen-3-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-methyl-1-(pyrazin-2-ylcarbonyl)-4-[(3-thienylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.436473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.086737
• LogD (pH = 7.4): -1.0867368
• Log P: -1.0867368
• 摩尔折射率: 94.5807 cm^3
• 极化性: 36.160393 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: -2.43
• LOG S: -1.16
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5