N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 759260
• 分子式: C17H22N6O4
• 平均质量: 374.39438
• 单一同位素质量: 374.17025321
• SMILES: N1(C(=O)Cc2nonc2C)[C@H](C(=O)NCC)C[C@@H](NC(=O)c2c[nH]cc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1nonc1C)NC(=O)c1cc[nH]c1
• InChI: InChI=1S/C17H22N6O4/c1-3-19-17(26)14-6-12(20-16(25)11-4-5-18-8-11)9-23(14)15(24)7-13-10(2)21-27-22-13/h4-5,8,12,14,18H,3,6-7,9H2,1-2H3,(H,19,26)(H,20,25)/t12-,14+/m1/s1
• InChIKey: FCABNPUERDQKBN-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.686945
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2749265
• LogD (pH = 7.4): -1.2749267
• Log P: -1.2749264
• 摩尔折射率: 96.2582 cm^3
• 极化性: 35.77477 Å^3
• 极化表面积: 133.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.75
• LOG S: -1.75
• 极化表面积: 133.22 Å^2
• 可自由旋转的化学键: 6