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

• ChemBase编号: 693603
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(C(=O)N2[C@H](C(=O)NCC)C[C@H](NC(=O)c3[nH]ccc3)C2)c(oc(c1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(oc1C)C)NC(=O)c1[nH]ccc1
• InChI: InChI=1S/C19H24N4O4/c1-4-20-18(25)16-9-13(22-17(24)15-6-5-7-21-15)10-23(16)19(26)14-8-11(2)27-12(14)3/h5-8,13,16,21H,4,9-10H2,1-3H3,(H,20,25)(H,22,24)/t13-,16-/m0/s1
• InChIKey: BNPQELKWNKNUIE-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.760405
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.09821163
• LogD (pH = 7.4): 0.098211564
• Log P: 0.09821174
• 摩尔折射率: 100.307 cm^3
• 极化性: 37.15952 Å^3
• 极化表面积: 107.44 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: 3
• Log P: 0.47
• LOG S: -2.32
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 5