methyl 6-[(3S,4R)-3-acetamido-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]pyrimidine-4-carboxylate

• ChemBase编号: 336526
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: N1(c2cc(C(=O)OC)ncn2)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: COC(=O)c1ncnc(c1)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C17H20N4O4/c1-10-4-5-15(25-10)12-7-21(8-14(12)20-11(2)22)16-6-13(17(23)24-3)18-9-19-16/h4-6,9,12,14H,7-8H2,1-3H3,(H,20,22)/t12-,14-/m1/s1
• InChIKey: TUWVTCXPYPSVMP-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3S,4R)-3-acetamido-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-[(3S,4R)-3-acetamido-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]pyrimidine-4-carboxylate
• 别名: methyl 6-[(3S*,4R*)-3-(acetylamino)-4-(5-methyl-2-furyl)-1-pyrrolidinyl]-4-pyrimidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.5920105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88938075
• LogD (pH = 7.4): 0.88973147
• Log P: 0.889736
• 摩尔折射率: 90.9231 cm^3
• 极化性: 33.948414 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.04
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5