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

• ChemBase编号: 416215
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)c2ccc(cc2)O)[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)O)NC(=O)c1[nH]ccc1
• InChI: InChI=1S/C19H22N4O4/c1-2-20-18(26)16-10-13(22-17(25)15-4-3-9-21-15)11-23(16)19(27)12-5-7-14(24)8-6-12/h3-9,13,16,21,24H,2,10-11H2,1H3,(H,20,26)(H,22,25)/t13-,16-/m0/s1
• InChIKey: WWYVPAUQVAXHTA-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.450906
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.25479525
• LogD (pH = 7.4): 0.21852322
• Log P: 0.25527826
• 摩尔折射率: 99.4751 cm^3
• 极化性: 37.336933 Å^3
• 极化表面积: 114.53 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: 4
• 质子供体: 4
• Log P: -0.62
• LOG S: -2.1
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 5