3-[(3-carbamoylphenyl)methyl]-N-phenylpyrrolidine-1-carboxamide

• ChemBase编号: 819639
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: C(=O)(N1CC(Cc2cc(C(=O)N)ccc2)CC1)Nc1ccccc1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)Nc1ccccc1
• InChI: InChI=1S/C19H21N3O2/c20-18(23)16-6-4-5-14(12-16)11-15-9-10-22(13-15)19(24)21-17-7-2-1-3-8-17/h1-8,12,15H,9-11,13H2,(H2,20,23)(H,21,24)
• InChIKey: JXAZCJFLVQQKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-carbamoylphenyl)methyl]-N-phenylpyrrolidine-1-carboxamide
• IUPAC传统名: 3-[(3-carbamoylphenyl)methyl]-N-phenylpyrrolidine-1-carboxamide
• 别名: 3-[3-(aminocarbonyl)benzyl]-N-phenylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.387411
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5245454
• LogD (pH = 7.4): 2.5245457
• Log P: 2.524546
• 摩尔折射率: 95.1781 cm^3
• 极化性: 35.40344 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 1.9
• LOG S: -3.18
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4