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

• ChemBase编号: 416179
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1n(ccn1)Cc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-16-8-9-21(28-16)19-13-25(14-20(19)24-17(2)27)15-22-23-10-11-26(22)12-18-6-4-3-5-7-18/h3-11,19-20H,12-15H2,1-2H3,(H,24,27)/t19-,20-/m1/s1
• InChIKey: DJUGKKDLRGDVEV-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.188968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44271344
• LogD (pH = 7.4): 1.6470689
• Log P: 1.76566
• 摩尔折射率: 108.1972 cm^3
• 极化性: 41.613922 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.2
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6