2-(4-fluorophenyl)-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]azetidine-1-carboxamide

• ChemBase编号: 618932
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: N1(C(=O)Nc2c(cc(C(=O)N3CCCC3)cc2)C)C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)Nc1ccc(cc1C)C(=O)N1CCCC1
• InChI: InChI=1S/C22H24FN3O2/c1-15-14-17(21(27)25-11-2-3-12-25)6-9-19(15)24-22(28)26-13-10-20(26)16-4-7-18(23)8-5-16/h4-9,14,20H,2-3,10-13H2,1H3,(H,24,28)
• InChIKey: OIDYEKYGOMGQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]azetidine-1-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]azetidine-1-carboxamide
• 别名: 2-(4-fluorophenyl)-N-[2-methyl-4-(pyrrolidin-1-ylcarbonyl)phenyl]azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.895585
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3573508
• LogD (pH = 7.4): 3.3573496
• Log P: 3.357351
• 摩尔折射率: 108.2407 cm^3
• 极化性: 39.792706 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.72
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3