(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 413766
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c(ncn3)[nH]cc4)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H22N6O2/c1-11-16(12(2)27-23-11)9-25-14-4-3-13(19(25)26)7-24(8-14)18-15-5-6-20-17(15)21-10-22-18/h5-6,10,13-14H,3-4,7-9H2,1-2H3,(H,20,21,22)/t13-,14+/m0/s1
• InChIKey: COVSAGQGIMCZSX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.56171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09554271
• LogD (pH = 7.4): 1.2060378
• Log P: 1.3960806
• 摩尔折射率: 101.844 cm^3
• 极化性: 37.833878 Å^3
• 极化表面积: 91.15 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: 1
• Log P: 0.62
• LOG S: -2.39
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 3