1-(4-fluorophenyl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 577582
• 分子式: C23H27FN2O
• 平均质量: 366.4716832
• 单一同位素质量: 366.21074171
• SMILES: C1(CC1)(C(=O)NCCN1CC(c2c(C)cccc2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C23H27FN2O/c1-17-4-2-3-5-21(17)18-10-14-26(16-18)15-13-25-22(27)23(11-12-23)19-6-8-20(24)9-7-19/h2-9,18H,10-16H2,1H3,(H,25,27)
• InChIKey: ZYKCLIUXQSXANR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.152834
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3538666
• LogD (pH = 7.4): 3.102287
• Log P: 4.2423444
• 摩尔折射率: 106.7421 cm^3
• 极化性: 40.948418 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 3.4
• LOG S: -4.78
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6