5-{[(2S,4R)-4-amino-2-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}-2-hydroxybenzoic acid

• ChemBase编号: 698427
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1cc(C(=O)O)c(cc1)O
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)C(=O)O)O)N
• InChI: InChI=1S/C15H21N3O4/c1-2-17-14(20)12-6-10(16)8-18(12)7-9-3-4-13(19)11(5-9)15(21)22/h3-5,10,12,19H,2,6-8,16H2,1H3,(H,17,20)(H,21,22)/t10-,12+/m1/s1
• InChIKey: SDTJAPKKJAEPLW-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2S,4R)-4-amino-2-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}-2-hydroxybenzoic acid
• IUPAC传统名: 5-{[(2S,4R)-4-amino-2-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}-2-hydroxybenzoic acid
• 别名: 5-({(2S,4R)-4-amino-2-[(ethylamino)carbonyl]pyrrolidin-1-yl}methyl)-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.2532694
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.817884
• LogD (pH = 7.4): -1.7361393
• Log P: -1.7353396
• 摩尔折射率: 81.6516 cm^3
• 极化性: 31.559156 Å^3
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -1.16
• LOG S: -1.18
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 5