(2S,4S)-1-[(tert-butoxy)carbonyl]-4-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]pyrrolidine-2-carboxylic acid

• ChemBase编号: 47509
• 分子式: C20H27NO6
• 平均质量: 377.43148
• 单一同位素质量: 377.18383759
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1OC)CC=C
• Canonical SMILES: C=CCc1ccc(c(c1)OC)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C20H27NO6/c1-6-7-13-8-9-16(17(10-13)25-5)26-14-11-15(18(22)23)21(12-14)19(24)27-20(2,3)4/h6,8-10,14-15H,1,7,11-12H2,2-5H3,(H,22,23)/t14-,15-/m0/s1
• InChIKey: RUQKAZRNIBABNR-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-1-(tert-butoxycarbonyl)-4-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]pyrrolidine-2-carboxylic acid
• 别名: (2S,4S)-4-(4-Allyl-2-methoxyphenoxy)-1-(tert-butoxycarbonyl)-2-pyrrolidinecarboxylic acid

登记号

• MDL号: MFCD13561367
• PubChem SID: 162052272
• PubChem CID: 56831419

理论计算性质

• Acid pKa: 3.550583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3704098
• LogD (pH = 7.4): -0.046248056
• Log P: 3.313405
• 摩尔折射率: 99.3877 cm^3
• 极化性: 38.94947 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false