N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 572114
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2nccnc2)C1)C/C=C/c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C/C=C/c1ccccc1)NC(=O)c1cnccn1
• InChI: InChI=1S/C21H25N5O2/c1-2-23-21(28)19-13-17(25-20(27)18-14-22-10-11-24-18)15-26(19)12-6-9-16-7-4-3-5-8-16/h3-11,14,17,19H,2,12-13,15H2,1H3,(H,23,28)(H,25,27)/b9-6+/t17-,19+/m1/s1
• InChIKey: OQFYVMNRWMMUNH-CUXJHESGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.598612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.038665317
• LogD (pH = 7.4): 0.7398679
• Log P: 0.7627838
• 摩尔折射率: 108.1616 cm^3
• 极化性: 41.225872 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.62
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7