N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(9H-purin-6-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 526149
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: N1(c2c3c([nH]cn3)ncn2)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)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H18N6O2/c1-9-3-4-13(24-9)11-5-22(6-12(11)21-10(2)23)16-14-15(18-7-17-14)19-8-20-16/h3-4,7-8,11-12H,5-6H2,1-2H3,(H,21,23)(H,17,18,19,20)/t11-,12-/m1/s1
• InChIKey: ANOPLPSYRWDHHZ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(9H-purin-6-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(9H-purin-6-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(5-methyl-2-furyl)-1-(9H-purin-6-yl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.839236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24525534
• LogD (pH = 7.4): 0.34939778
• Log P: 0.35412893
• 摩尔折射率: 88.1329 cm^3
• 极化性: 33.13139 Å^3
• 极化表面积: 99.94 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: 5
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.54
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 3