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

• ChemBase编号: 526889
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: N1(c2ncccn2)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)c1ncccn1
• InChI: InChI=1S/C15H18N4O2/c1-10-4-5-14(21-10)12-8-19(9-13(12)18-11(2)20)15-16-6-3-7-17-15/h3-7,12-13H,8-9H2,1-2H3,(H,18,20)/t12-,13-/m1/s1
• InChIKey: KYOBDVNGLFAGKF-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.786536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7826048
• LogD (pH = 7.4): 0.7847102
• Log P: 0.78473717
• 摩尔折射率: 78.9023 cm^3
• 极化性: 29.459148 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: 1.77
• LOG S: -2.8
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3