(2S,4S)-N,N-diethyl-4-[(3E)-pent-3-enamido]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 327412
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)C/C=C/C)C(=O)c1ccncc1
• Canonical SMILES: C/C=C/CC(=O)N[C@H]1C[C@H](N(C1)C(=O)c1ccncc1)C(=O)N(CC)CC
• InChI: InChI=1S/C20H28N4O3/c1-4-7-8-18(25)22-16-13-17(20(27)23(5-2)6-3)24(14-16)19(26)15-9-11-21-12-10-15/h4,7,9-12,16-17H,5-6,8,13-14H2,1-3H3,(H,22,25)/b7-4+/t16-,17-/m0/s1
• InChIKey: CXKFTBRUKVSRTM-SFXFJHKKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-4-[(3E)-pent-3-enamido]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-4-[(3E)-pent-3-enamido]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-1-isonicotinoyl-4-[(3E)-pent-3-enoylamino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.268685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29264906
• LogD (pH = 7.4): 0.2953129
• Log P: 0.295347
• 摩尔折射率: 104.6213 cm^3
• 极化性: 39.510933 Å^3
• 极化表面积: 82.61 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: 1
• Log P: -0.67
• LOG S: -2.65
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7