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

• ChemBase编号: 849784
• 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(c2nc(ncc2)C)C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)c1ccnc(n1)C
• InChI: InChI=1S/C16H20N4O2/c1-10-4-5-15(22-10)13-8-20(9-14(13)19-12(3)21)16-6-7-17-11(2)18-16/h4-7,13-14H,8-9H2,1-3H3,(H,19,21)/t13-,14-/m1/s1
• InChIKey: GCHPUCCVKGLZEG-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.863618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46801424
• LogD (pH = 7.4): 1.2722666
• Log P: 1.3053066
• 摩尔折射率: 83.8942 cm^3
• 极化性: 31.215137 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: 1.74
• LOG S: -2.88
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3