tert-butyl N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamate

• ChemBase编号: 804697
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: C(=O)([C@H](c1ccc(cc1)O)NC(=O)OC(C)(C)C)N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)C(=O)[C@H](c1ccc(cc1)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O5/c1-17(2,3)24-16(23)18-14(11-4-6-12(20)7-5-11)15(22)19-9-8-13(21)10-19/h4-7,13-14,20-21H,8-10H2,1-3H3,(H,18,23)/t13?,14-/m0/s1
• InChIKey: MVDZMTJSANPZTI-KZUDCZAMSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamate
• IUPAC传统名: tert-butyl N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamate
• 别名: (S,S)-2-N-BOC-AMINO-2-(4-HYDROXY-PHENYL)-1-(3-HYDROXY-PYRROLIDIN-1-YL)-ETHANONE

理论计算性质

• Acid pKa: 9.476876
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.87594974
• LogD (pH = 7.4): 0.8723933
• Log P: 0.8759953
• 摩尔折射率: 87.6897 cm^3
• 极化性: 34.24416 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%