(2S,4S)-4-cyclobutaneamido-N-ethyl-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 415435
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: N1(C(=O)c2c(F)cccc2)[C@H](C(=O)NCC)C[C@H](NC(=O)C2CCC2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccccc1F)NC(=O)C1CCC1
• InChI: InChI=1S/C19H24FN3O3/c1-2-21-18(25)16-10-13(22-17(24)12-6-5-7-12)11-23(16)19(26)14-8-3-4-9-15(14)20/h3-4,8-9,12-13,16H,2,5-7,10-11H2,1H3,(H,21,25)(H,22,24)/t13-,16-/m0/s1
• InChIKey: PPBDOJHTCCTYOT-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361934
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0718505
• LogD (pH = 7.4): 1.0718507
• Log P: 1.0718508
• 摩尔折射率: 94.404 cm^3
• 极化性: 35.959312 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.26
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5