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

• ChemBase编号: 666555
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(c2nc(cnc2C)C)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)c1nc(C)cnc1C
• InChI: InChI=1S/C17H22N4O2/c1-10-7-18-12(3)17(19-10)21-8-14(15(9-21)20-13(4)22)16-6-5-11(2)23-16/h5-7,14-15H,8-9H2,1-4H3,(H,20,22)/t14-,15-/m1/s1
• InChIKey: ULEPJGGTBVDMLL-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.978898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45074704
• LogD (pH = 7.4): 0.4513074
• Log P: 0.45131454
• 摩尔折射率: 87.4747 cm^3
• 极化性: 32.97742 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: 2.63
• LOG S: -3.74
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3