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

• ChemBase编号: 489677
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ncccc2)C1)C/C=C/c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C/C=C/c1ccccc1)NC(=O)c1ccccn1
• InChI: InChI=1S/C22H26N4O2/c1-2-23-22(28)20-15-18(25-21(27)19-12-6-7-13-24-19)16-26(20)14-8-11-17-9-4-3-5-10-17/h3-13,18,20H,2,14-16H2,1H3,(H,23,28)(H,25,27)/b11-8+/t18-,20+/m1/s1
• InChIKey: PRQLWOCQHDWFNF-YGQKLEOUSA-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]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]pyridine-2-carboxamide
• 别名: N-{(3R,5S)-5-[(ethylamino)carbonyl]-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}pyridine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.55755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1806695
• LogD (pH = 7.4): 1.952327
• Log P: 1.9804562
• 摩尔折射率: 110.3185 cm^3
• 极化性: 42.116943 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.92
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7