benzyl N-[(2R)-1-hydroxy-4-(morpholin-4-yl)-4-oxobutan-2-yl]carbamate

• ChemBase编号: 161742
• 分子式: C16H22N2O5
• 平均质量: 322.35628
• 单一同位素质量: 322.15287181
• SMILES: C1OCCN(C1)C(=O)C[C@H](CO)NC(=O)OCc1ccccc1
• Canonical SMILES: OC[C@@H](CC(=O)N1CCOCC1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C16H22N2O5/c19-11-14(10-15(20)18-6-8-22-9-7-18)17-16(21)23-12-13-4-2-1-3-5-13/h1-5,14,19H,6-12H2,(H,17,21)/t14-/m1/s1
• InChIKey: CSTZZPLJUOWYCH-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(2R)-1-hydroxy-4-(morpholin-4-yl)-4-oxobutan-2-yl]carbamate
• IUPAC传统名: benzyl N-[(2R)-1-hydroxy-4-(morpholin-4-yl)-4-oxobutan-2-yl]carbamate
• 别名: N-[(1R)-1-(Hydroxymethyl)-3-(4-morpholinyl)-3-oxopropyl]carbamic Acid Phenylmethyl Ester; [(1R)-1-(Hydroxymethyl)-3-(4-morpholinyl)-3-oxopropyl]carbamic Acid Benzyl Ester; N-Benzyloxycarbonyl-4-[(3R)-3-amino-1-oxo-4-(hydroxy)butyl]morpholine

登记号

• CAS号: 870812-92-3
• PubChem SID: 162255877
• PubChem CID: 59186710

理论计算性质

• Acid pKa: 13.968134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.043722067
• LogD (pH = 7.4): 0.043722052
• Log P: 0.04372216
• 摩尔折射率: 83.0354 cm^3
• 极化性: 32.498455 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol;
• 外观: Pale Orange Oil

详细说明

Toronto Research Chemicals - B286055

Intermediate in the production of cell death regulators and apoptosis promoters.