1-cyclopropanecarbonyl-N-[4-(3-fluorophenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 767435
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: N1(C(=O)C2CC2)C(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CC1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C21H21FN2O2/c22-17-4-1-3-16(13-17)14-8-10-18(11-9-14)23-20(25)19-5-2-12-24(19)21(26)15-6-7-15/h1,3-4,8-11,13,15,19H,2,5-7,12H2,(H,23,25)
• InChIKey: SPCSCMWPSPCZLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-[4-(3-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-[4-(3-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-(3'-fluoro-4-biphenylyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.288963
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5168262
• LogD (pH = 7.4): 3.5168257
• Log P: 3.5168264
• 摩尔折射率: 98.6593 cm^3
• 极化性: 38.43947 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 3.33
• LOG S: -5.29
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4