1-cyclopentyl-5-oxo-N-{[1-(phenoxymethyl)cyclopropyl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 568962
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)CC(C1)C(=O)NCC1(CC1)COc1ccccc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C21H28N2O3/c24-19-12-16(13-23(19)17-6-4-5-7-17)20(25)22-14-21(10-11-21)15-26-18-8-2-1-3-9-18/h1-3,8-9,16-17H,4-7,10-15H2,(H,22,25)
• InChIKey: LGYQKJVJDLCYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-{[1-(phenoxymethyl)cyclopropyl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-oxo-N-{[1-(phenoxymethyl)cyclopropyl]methyl}pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-5-oxo-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.647064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0061123
• LogD (pH = 7.4): 2.0061126
• Log P: 2.0061126
• 摩尔折射率: 98.7473 cm^3
• 极化性: 38.862938 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.63
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7