N-[(3S,4R)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 517551
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1ccc(o1)Cn1ccnc1
• InChI: InChI=1S/C20H22N4O4/c1-13-3-5-18(27-13)16-10-24(11-17(16)22-14(2)25)20(26)19-6-4-15(28-19)9-23-8-7-21-12-23/h3-8,12,16-17H,9-11H2,1-2H3,(H,22,25)/t16-,17-/m1/s1
• InChIKey: GBWRFPPYQYSXOO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-4-(5-methyl-2-furyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.627588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49683893
• LogD (pH = 7.4): -0.032253988
• Log P: 0.029337019
• 摩尔折射率: 101.4677 cm^3
• 极化性: 38.038124 Å^3
• 极化表面积: 93.51 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: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.6
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 5