(2S,4S)-N-ethyl-1-(3-methylbut-2-en-1-yl)-4-[2-(4-methylphenoxy)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 704720
• 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)COc1ccc(cc1)C)CC=C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O3/c1-5-22-21(26)19-12-17(13-24(19)11-10-15(2)3)23-20(25)14-27-18-8-6-16(4)7-9-18/h6-10,17,19H,5,11-14H2,1-4H3,(H,22,26)(H,23,25)/t17-,19-/m0/s1
• InChIKey: ZEMVRWAZQAVONS-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(3-methylbut-2-en-1-yl)-4-[2-(4-methylphenoxy)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(3-methylbut-2-en-1-yl)-4-[2-(4-methylphenoxy)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(3-methylbut-2-en-1-yl)-4-{[(4-methylphenoxy)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.445591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7395764
• LogD (pH = 7.4): 1.9267265
• Log P: 2.0152862
• 摩尔折射率: 107.3672 cm^3
• 极化性: 41.52378 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.24
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8