(3R)-3-amino-1-(morpholin-4-yl)-4-(phenylsulfanyl)butan-1-one

• ChemBase编号: 160366
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: C1OCCN(C1)C(=O)C[C@H](CSc1ccccc1)N
• Canonical SMILES: N[C@H](CC(=O)N1CCOCC1)CSc1ccccc1
• InChI: InChI=1S/C14H20N2O2S/c15-12(11-19-13-4-2-1-3-5-13)10-14(17)16-6-8-18-9-7-16/h1-5,12H,6-11,15H2/t12-/m1/s1
• InChIKey: GRCXARDDTSJXTN-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-amino-1-(morpholin-4-yl)-4-(phenylsulfanyl)butan-1-one
• IUPAC传统名: (3R)-3-amino-1-(morpholin-4-yl)-4-(phenylsulfanyl)butan-1-one
• 别名: (3R)-3-Amino-1-(4-morpholinyl)-4-(phenylthio)-1-butanone; 4-[(3R)-3-Amino-1-oxo-4-(phenylthio)butyl]morpholine

登记号

• CAS号: 870812-94-5
• PubChem SID: 162254501
• PubChem CID: 59186675

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0682492
• LogD (pH = 7.4): -0.57617205
• Log P: 0.7414659
• 摩尔折射率: 78.1142 cm^3
• 极化性: 30.80216 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethylformamide; Methanol
• 外观: Pale Yellow Oil

详细说明

Toronto Research Chemicals - A618775

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