(2S,4S)-N-ethyl-4-(1-phenylcyclopentaneamido)-1-propylpyrrolidine-2-carboxamide

• ChemBase编号: 383607
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)C2(c3ccccc3)CCCC2)C1)CCC
• Canonical SMILES: CCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-3-14-25-16-18(15-19(25)20(26)23-4-2)24-21(27)22(12-8-9-13-22)17-10-6-5-7-11-17/h5-7,10-11,18-19H,3-4,8-9,12-16H2,1-2H3,(H,23,26)(H,24,27)/t18-,19-/m0/s1
• InChIKey: FJHWJTYEKOXBAN-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(1-phenylcyclopentaneamido)-1-propylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(1-phenylcyclopentaneamido)-1-propylpyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(1-phenylcyclopentyl)carbonyl]amino}-1-propyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.383205
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0866145
• LogD (pH = 7.4): 2.61843
• Log P: 2.8617973
• 摩尔折射率: 107.7155 cm^3
• 极化性: 42.277596 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.46
• LOG S: -4.01
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7