1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-(2-methoxyphenoxy)azetidine

• ChemBase编号: 627369
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: N1(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H21NO3/c1-21-16-4-2-3-5-17(16)22-14-10-19(11-14)18(20)15-9-12-6-7-13(15)8-12/h2-7,12-15H,8-11H2,1H3/t12-,13+,15-/m1/s1
• InChIKey: KCYIKPWSVYFUTM-VNHYZAJKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-(2-methoxyphenoxy)azetidine
• IUPAC传统名: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-(2-methoxyphenoxy)azetidine
• 别名: 1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-3-(2-methoxyphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2090077
• LogD (pH = 7.4): 2.2090085
• Log P: 2.2090085
• 摩尔折射率: 83.9887 cm^3
• 极化性: 32.56233 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.46
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4