(2S,4S)-1-cyclopentyl-N-ethyl-4-(4-propylbenzamido)pyrrolidine-2-carboxamide

• ChemBase编号: 837046
• 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)c2ccc(cc2)CCC)C1)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)c1ccc(cc1)CCC
• InChI: InChI=1S/C22H33N3O2/c1-3-7-16-10-12-17(13-11-16)21(26)24-18-14-20(22(27)23-4-2)25(15-18)19-8-5-6-9-19/h10-13,18-20H,3-9,14-15H2,1-2H3,(H,23,27)(H,24,26)/t18-,20-/m0/s1
• InChIKey: FAXBESPQTHJFDI-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-cyclopentyl-N-ethyl-4-(4-propylbenzamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-cyclopentyl-N-ethyl-4-(4-propylbenzamido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-cyclopentyl-N-ethyl-4-[(4-propylbenzoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.0673685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0506759
• LogD (pH = 7.4): 2.7569354
• Log P: 3.23515
• 摩尔折射率: 108.5726 cm^3
• 极化性: 41.982338 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: 2.98
• LOG S: -4.45
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7