N-[(3R,5S)-5-(ethylcarbamoyl)-1-[5-(hydroxymethyl)furan-2-carbonyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 667202
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: N1(C(=O)c2oc(cc2)CO)[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(o1)CO)NC(=O)c1[nH]ccc1
• InChI: InChI=1S/C18H22N4O5/c1-2-19-17(25)14-8-11(21-16(24)13-4-3-7-20-13)9-22(14)18(26)15-6-5-12(10-23)27-15/h3-7,11,14,20,23H,2,8-10H2,1H3,(H,19,25)(H,21,24)/t11-,14+/m1/s1
• InChIKey: UYJBWJJSRYNMQH-RISCZKNCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.387857
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.2282585
• LogD (pH = 7.4): -1.2282588
• Log P: -1.2282584
• 摩尔折射率: 96.5785 cm^3
• 极化性: 36.145176 Å^3
• 极化表面积: 127.67 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: 5
• 质子供体: 4
• Log P: -1.47
• LOG S: -1.98
• 极化表面积: 127.67 Å^2
• 可自由旋转的化学键: 6