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

• ChemBase编号: 582771
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)[C@H](Cc2ccc(cc2)O)N)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: N[C@H](C(=O)N1CC(C1)Oc1c(C)cccc1C)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H24N2O3/c1-13-4-3-5-14(2)19(13)25-17-11-22(12-17)20(24)18(21)10-15-6-8-16(23)9-7-15/h3-9,17-18,23H,10-12,21H2,1-2H3/t18-/m0/s1
• InChIKey: SJVCGKIKSCAMSK-SFHVURJKSA-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-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-{(2S)-2-amino-3-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.518392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56365037
• LogD (pH = 7.4): 2.2536912
• Log P: 2.8135035
• 摩尔折射率: 97.0486 cm^3
• 极化性: 37.78752 Å^3
• 极化表面积: 75.79 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: 2.69
• LOG S: -3.4
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5