N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 715487
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: N1(C(=O)c2ccc(cc2)F)[C@H](C(=O)NCC)C[C@H](NC(=O)c2[nH]ccc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1)F)NC(=O)c1[nH]ccc1
• InChI: InChI=1S/C19H21FN4O3/c1-2-21-18(26)16-10-14(23-17(25)15-4-3-9-22-15)11-24(16)19(27)12-5-7-13(20)8-6-12/h3-9,14,16,22H,2,10-11H2,1H3,(H,21,26)(H,23,25)/t14-,16-/m0/s1
• InChIKey: GGCVAHLPAFIAGL-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• 别名: (4S)-N-ethyl-1-(4-fluorobenzoyl)-4-[(1H-pyrrol-2-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.71356
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.70154536
• LogD (pH = 7.4): 0.7015453
• Log P: 0.70154554
• 摩尔折射率: 97.7106 cm^3
• 极化性: 36.42593 Å^3
• 极化表面积: 94.3 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: 3
• Log P: -0.03
• LOG S: -3.2
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5