N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 618413
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2nccnc2)C1)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CSC)NC(=O)c1nccnc1
• InChI: InChI=1S/C15H21N5O3S/c1-3-17-15(23)12-6-10(8-20(12)13(21)9-24-2)19-14(22)11-7-16-4-5-18-11/h4-5,7,10,12H,3,6,8-9H2,1-2H3,(H,17,23)(H,19,22)/t10-,12+/m1/s1
• InChIKey: JBEKMIIXWWQKMI-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: N-{(3R,5S)-5-[(ethylamino)carbonyl]-1-[(methylthio)acetyl]pyrrolidin-3-yl}pyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.585043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7311362
• LogD (pH = 7.4): -1.7311362
• Log P: -1.731136
• 摩尔折射率: 89.9818 cm^3
• 极化性: 34.641293 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.48
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6