(2S,3R)-2-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one

• ChemBase编号: 535291
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(C(=O)[C@H]([C@H](O)C)N)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: N[C@H](C(=O)N1CC(C1)Oc1c(C)cccc1C)[C@H](O)C
• InChI: InChI=1S/C15H22N2O3/c1-9-5-4-6-10(2)14(9)20-12-7-17(8-12)15(19)13(16)11(3)18/h4-6,11-13,18H,7-8,16H2,1-3H3/t11-,13+/m1/s1
• InChIKey: DZIHUAPDMDQKRV-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one
• IUPAC传统名: (2S,3R)-2-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one
• 别名: (2R,3S)-3-amino-4-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-4-oxo-2-butanol

理论计算性质

JChem

• Acid pKa: 14.70562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3321836
• LogD (pH = 7.4): 0.36126664
• Log P: 0.99049777
• 摩尔折射率: 76.4112 cm^3
• 极化性: 30.057936 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.56
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4