N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 612943
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(C1)c1nnc(cc1)C)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)c1ccc(nn1)C
• InChI: InChI=1S/C16H20N4O2/c1-10-4-7-16(19-18-10)20-8-13(14(9-20)17-12(3)21)15-6-5-11(2)22-15/h4-7,13-14H,8-9H2,1-3H3,(H,17,21)/t13-,14-/m1/s1
• InChIKey: QGECAXOUYQMXFT-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(5-methyl-2-furyl)-1-(6-methyl-3-pyridazinyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.931894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52550197
• LogD (pH = 7.4): 0.55742425
• Log P: 0.55784684
• 摩尔折射率: 84.9034 cm^3
• 极化性: 31.223415 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.78
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3