(2S,4S)-1-[(tert-butoxy)carbonyl]-4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylic acid

• ChemBase编号: 21194
• 分子式: C17H22ClNO5
• 平均质量: 355.81328
• 单一同位素质量: 355.11865049
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(ccc(c1)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Cl
• InChI: InChI=1S/C17H22ClNO5/c1-10-5-6-12(18)14(7-10)23-11-8-13(15(20)21)19(9-11)16(22)24-17(2,3)4/h5-7,11,13H,8-9H2,1-4H3,(H,20,21)/t11-,13-/m0/s1
• InChIKey: CADDXNROPJGCQT-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-1-(tert-butoxycarbonyl)-4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylic acid
• 别名: (2S,4S)-1-(tert-Butoxycarbonyl)-4-(2-chloro-5-methylphenoxy)-2-pyrrolidinecarboxylic acid

登记号

• MDL号: MFCD08687082
• PubChem SID: 160984501
• PubChem CID: 26192571

理论计算性质

• Acid pKa: 3.7813478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7697593
• LogD (pH = 7.4): 0.21912265
• Log P: 3.4899716
• 摩尔折射率: 88.4832 cm^3
• 极化性: 34.853798 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 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