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

• ChemBase编号: 773614
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(C(=O)CC(O)CN)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: NCC(CC(=O)N1CC(C1)Oc1c(C)cccc1C)O
• InChI: InChI=1S/C15H22N2O3/c1-10-4-3-5-11(2)15(10)20-13-8-17(9-13)14(19)6-12(18)7-16/h3-5,12-13,18H,6-9,16H2,1-2H3
• InChIKey: JTQPRPMXWYGHOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.680389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.316175
• LogD (pH = 7.4): -1.2854346
• Log P: 0.65874624
• 摩尔折射率: 76.6167 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.14
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5