1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-3-(propoxymethyl)pyrrolidine

• ChemBase编号: 605968
• 分子式: C18H24FNO2
• 平均质量: 305.3870632
• 单一同位素质量: 305.17910723
• SMILES: C1(C(=O)N2CC(CC2)COCCC)(CC1)c1ccc(cc1)F
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H24FNO2/c1-2-11-22-13-14-7-10-20(12-14)17(21)18(8-9-18)15-3-5-16(19)6-4-15/h3-6,14H,2,7-13H2,1H3
• InChIKey: RCURSGZSOHNWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-3-(propoxymethyl)pyrrolidine
• IUPAC传统名: 1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-3-(propoxymethyl)pyrrolidine
• 别名: 1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-3-(propoxymethyl)pyrrolidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9274855
• LogD (pH = 7.4): 2.9274855
• Log P: 2.9274855
• 摩尔折射率: 84.3372 cm^3
• 极化性: 32.52853 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.73
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6