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

• ChemBase编号: 556159
• 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)OC)[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)OC)NC(=O)c1[nH]ccc1
• InChI: InChI=1S/C18H22N4O5/c1-3-19-17(24)13-9-11(21-16(23)12-5-4-8-20-12)10-22(13)18(25)14-6-7-15(26-2)27-14/h4-8,11,13,20H,3,9-10H2,1-2H3,(H,19,24)(H,21,23)/t11-,13-/m0/s1
• InChIKey: PIGDZRWDOJBVBF-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.739324
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.44929013
• LogD (pH = 7.4): -0.44929022
• Log P: -0.44929004
• 摩尔折射率: 95.6016 cm^3
• 极化性: 36.20671 Å^3
• 极化表面积: 116.67 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: 3
• Log P: 0.43
• LOG S: -2.3
• 极化表面积: 116.67 Å^2
• 可自由旋转的化学键: 6