2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-[3-(3-methoxyphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 841393
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: N1(C(=O)C[C@H]2[C@H]3C=C[C@@H](C2)C3)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H23NO3/c1-22-16-3-2-4-17(10-16)23-18-11-20(12-18)19(21)9-15-8-13-5-6-14(15)7-13/h2-6,10,13-15,18H,7-9,11-12H2,1H3/t13-,14+,15+/m1/s1
• InChIKey: YFUVHEAJOSXFFO-ILXRZTDVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-[3-(3-methoxyphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-[3-(3-methoxyphenoxy)azetidin-1-yl]ethanone
• 别名: 1-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]-3-(3-methoxyphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3976095
• LogD (pH = 7.4): 2.39761
• Log P: 2.39761
• 摩尔折射率: 88.5638 cm^3
• 极化性: 34.40128 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.94
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5