N-[(3S,4R)-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 830201
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c12c(N3C[C@@H](c4oc(cc4)C)[C@@H](C3)NC(=O)C)ncnc2oc(n1)CC
• Canonical SMILES: CCc1nc2c(o1)ncnc2N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C18H21N5O3/c1-4-15-22-16-17(19-9-20-18(16)26-15)23-7-12(13(8-23)21-11(3)24)14-6-5-10(2)25-14/h5-6,9,12-13H,4,7-8H2,1-3H3,(H,21,24)/t12-,13-/m1/s1
• InChIKey: YIIFZILHNSSBDC-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.80472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2378922
• LogD (pH = 7.4): 1.2380884
• Log P: 1.2380909
• 摩尔折射率: 94.9551 cm^3
• 极化性: 35.934013 Å^3
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.14
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 4