3-{1-[1-(4-methoxyphenyl)-2,2-dimethylcyclopropanecarbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 778171
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C1(C(C1)(C)C)(C(=O)N1CC(C1)c1cnccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C21H24N2O2/c1-20(2)14-21(20,17-6-8-18(25-3)9-7-17)19(24)23-12-16(13-23)15-5-4-10-22-11-15/h4-11,16H,12-14H2,1-3H3
• InChIKey: LPJGAIKNADWKBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(4-methoxyphenyl)-2,2-dimethylcyclopropanecarbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 3-{1-[1-(4-methoxyphenyl)-2,2-dimethylcyclopropanecarbonyl]azetidin-3-yl}pyridine
• 别名: 3-(1-{[1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]carbonyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5153406
• LogD (pH = 7.4): 2.5987592
• Log P: 2.5999632
• 摩尔折射率: 96.9923 cm^3
• 极化性: 37.86234 Å^3
• 极化表面积: 42.43 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: 2.7
• LOG S: -2.66
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4