(2S,4S)-4-amino-N,N-diethyl-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidine-2-carboxamide

• ChemBase编号: 632773
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: N1(c2c3c(onc3C)ncn2)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1c1ncnc2c1c(C)no2)N)CC
• InChI: InChI=1S/C15H22N6O2/c1-4-20(5-2)15(22)11-6-10(16)7-21(11)13-12-9(3)19-23-14(12)18-8-17-13/h8,10-11H,4-7,16H2,1-3H3/t10-,11-/m0/s1
• InChIKey: VSNLHWSUGHQPKJ-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.45533
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1681485
• LogD (pH = 7.4): -2.3169234
• Log P: -0.17032456
• 摩尔折射率: 87.2373 cm^3
• 极化性: 32.90326 Å^3
• 极化表面积: 101.38 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: -1.25
• LOG S: -1.76
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4