N-{4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl}cyclobutanecarboxamide

• ChemBase编号: 792719
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)c2ccc(NC(=O)C3CCC3)cc2)C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)C(=O)c1ccc(cc1)NC(=O)C1CCC1
• InChI: InChI=1S/C18H23N3O3/c1-12(22)19-16-9-10-21(11-16)18(24)14-5-7-15(8-6-14)20-17(23)13-3-2-4-13/h5-8,13,16H,2-4,9-11H2,1H3,(H,19,22)(H,20,23)/t16-/m0/s1
• InChIKey: UWDAYPDCROHLKQ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl}cyclobutanecarboxamide
• IUPAC传统名: N-{4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl}cyclobutanecarboxamide
• 别名: N-(4-{[(3S)-3-(acetylamino)pyrrolidin-1-yl]carbonyl}phenyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.450003
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.70337796
• LogD (pH = 7.4): 0.7033778
• Log P: 0.70337814
• 摩尔折射率: 91.7532 cm^3
• 极化性: 34.389633 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.04
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4