(2S,4R)-4-hydroxy-1-{[2-(propan-2-yloxy)naphthalen-1-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 660897
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: N1(Cc2c(OC(C)C)ccc3c2cccc3)[C@H](C(=O)O)C[C@H](C1)O
• Canonical SMILES: O[C@H]1CN([C@@H](C1)C(=O)O)Cc1c(ccc2c1cccc2)OC(C)C
• InChI: InChI=1S/C19H23NO4/c1-12(2)24-18-8-7-13-5-3-4-6-15(13)16(18)11-20-10-14(21)9-17(20)19(22)23/h3-8,12,14,17,21H,9-11H2,1-2H3,(H,22,23)/t14-,17+/m1/s1
• InChIKey: KEJXGRJVWXNZFA-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-hydroxy-1-{[2-(propan-2-yloxy)naphthalen-1-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-hydroxy-1-[(2-isopropoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-hydroxy-1-[(2-isopropoxy-1-naphthyl)methyl]-L-proline

理论计算性质

JChem

• Acid pKa: 3.2904322
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16654107
• LogD (pH = 7.4): -0.3496424
• Log P: -0.16929615
• 摩尔折射率: 91.3703 cm^3
• 极化性: 37.002426 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -5.62
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5