(2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[(3E)-hex-3-enamido]pyrrolidine-2-carboxamide

• ChemBase编号: 613313
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C/C=C/CC)Cc1cc(cc(c1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)cc(c1)C)NC(=O)C/C=C/CC
• InChI: InChI=1S/C22H33N3O2/c1-5-7-8-9-21(26)24-19-13-20(22(27)23-6-2)25(15-19)14-18-11-16(3)10-17(4)12-18/h7-8,10-12,19-20H,5-6,9,13-15H2,1-4H3,(H,23,27)(H,24,26)/b8-7+/t19-,20-/m0/s1
• InChIKey: JYUDPLJWPKIYRI-RLFQVEEXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[(3E)-hex-3-enamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[(3E)-hex-3-enamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3,5-dimethylbenzyl)-N-ethyl-4-[(3E)-hex-3-enoylamino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.498169
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3786438
• LogD (pH = 7.4): 2.8479292
• Log P: 3.0473511
• 摩尔折射率: 111.4872 cm^3
• 极化性: 42.61296 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.19
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8