3-({2-[(2S,4S)-4-amino-2-(ethylcarbamoyl)pyrrolidin-1-yl]acetamido}methyl)-4-methylbenzoic acid

• ChemBase编号: 838139
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)CC(=O)NCc1cc(C(=O)O)ccc1C
• Canonical SMILES: Cc1ccc(cc1CNC(=O)CN1C[C@H](C[C@H]1C(=O)NCC)N)C(=O)O
• InChI: InChI=1S/C18H26N4O4/c1-3-20-17(24)15-7-14(19)9-22(15)10-16(23)21-8-13-6-12(18(25)26)5-4-11(13)2/h4-6,14-15H,3,7-10,19H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)/t14-,15-/m0/s1
• InChIKey: GIDSVESAWOWCMV-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(2S,4S)-4-amino-2-(ethylcarbamoyl)pyrrolidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• IUPAC传统名: 3-({2-[(2S,4S)-4-amino-2-(ethylcarbamoyl)pyrrolidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• 别名: 3-{[({(2S,4S)-4-amino-2-[(ethylamino)carbonyl]pyrrolidin-1-yl}acetyl)amino]methyl}-4-methylbenzoic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 4.376803
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.6948748
• LogD (pH = 7.4): -2.6757362
• Log P: -2.671055
• 摩尔折射率: 97.5154 cm^3
• 极化性: 37.60814 Å^3
• 极化表面积: 124.76 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: 6
• 质子供体: 4
• Log P: 0.18
• LOG S: -3.31
• 极化表面积: 124.76 Å^2
• 可自由旋转的化学键: 7