1-[1-(methoxymethyl)cyclobutanecarbonyl]-2-(2-methylphenyl)pyrrolidine

• ChemBase编号: 838957
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: N1(C(=O)C2(COC)CCC2)C(c2c(C)cccc2)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C18H25NO2/c1-14-7-3-4-8-15(14)16-9-5-12-19(16)17(20)18(13-21-2)10-6-11-18/h3-4,7-8,16H,5-6,9-13H2,1-2H3
• InChIKey: NBQVTLCHXHGZJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-2-(2-methylphenyl)pyrrolidine
• IUPAC传统名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-2-(2-methylphenyl)pyrrolidine
• 别名: 1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-2-(2-methylphenyl)pyrrolidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2632573
• LogD (pH = 7.4): 3.2632573
• Log P: 3.2632573
• 摩尔折射率: 84.1514 cm^3
• 极化性: 32.790207 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.66
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4