benzyl N-[(2S)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]-N-methylcarbamate

• ChemBase编号: 813430
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N(C(=O)OCc1ccccc1)(C)[C@@H](CN1CCCC1)CO
• Canonical SMILES: OC[C@@H](N(C(=O)OCc1ccccc1)C)CN1CCCC1
• InChI: InChI=1S/C16H24N2O3/c1-17(15(12-19)11-18-9-5-6-10-18)16(20)21-13-14-7-3-2-4-8-14/h2-4,7-8,15,19H,5-6,9-13H2,1H3/t15-/m0/s1
• InChIKey: CQVKXKBHQQPCCC-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(2S)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]-N-methylcarbamate
• IUPAC传统名: benzyl N-[(2S)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]-N-methylcarbamate
• 别名: (S)-(1-HYDROXYMETHYL-2-PYRROLIDIN-1-YL-ETHYL)-METHYL-CARBAMIC ACID BENZYL ESTER

登记号

• CAS号: 675602-76-3

理论计算性质

• Acid pKa: 15.050202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2664564
• LogD (pH = 7.4): 0.49446145
• Log P: 1.5549351
• 摩尔折射率: 82.0181 cm^3
• 极化性: 32.058506 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%