(2S,4S)-1-[(3-ethoxyphenyl)methyl]-N-ethyl-4-[(3E)-pent-3-enamido]pyrrolidine-2-carboxamide

• ChemBase编号: 737540
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C/C=C/C)Cc1cc(OCC)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)OCC)NC(=O)C/C=C/C
• InChI: InChI=1S/C21H31N3O3/c1-4-7-11-20(25)23-17-13-19(21(26)22-5-2)24(15-17)14-16-9-8-10-18(12-16)27-6-3/h4,7-10,12,17,19H,5-6,11,13-15H2,1-3H3,(H,22,26)(H,23,25)/b7-4+/t17-,19-/m0/s1
• InChIKey: AJMUQWUIIVCUEX-KAXUOPBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.093926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.64048886
• LogD (pH = 7.4): 1.7107432
• Log P: 1.7750765
• 摩尔折射率: 108.0156 cm^3
• 极化性: 41.597027 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.34
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9