(2S)-2-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one

• ChemBase编号: 417158
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)[C@H](Cc2nc[nH]c2)N)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C17H22N4O2/c1-11-4-3-5-12(2)16(11)23-14-8-21(9-14)17(22)15(18)6-13-7-19-10-20-13/h3-5,7,10,14-15H,6,8-9,18H2,1-2H3,(H,19,20)/t15-/m0/s1
• InChIKey: WLNJHSVHHWTYLJ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one
• 别名: (2S)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-amine

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4967803
• LogD (pH = 7.4): 0.610832
• Log P: 1.1885124
• 摩尔折射率: 87.4447 cm^3
• 极化性: 34.001534 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.39
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 5