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

• ChemBase编号: 479432
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: c12c(N3C[C@H]4C(=O)N(Cc5c(onc5C)C)[C@@H](C3)CC4)ncnc2oc(n1)CC
• Canonical SMILES: CCc1nc2c(o1)ncnc2N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H24N6O3/c1-4-16-23-17-18(21-10-22-19(17)28-16)25-7-13-5-6-14(8-25)26(20(13)27)9-15-11(2)24-29-12(15)3/h10,13-14H,4-9H2,1-3H3/t13-,14+/m0/s1
• InChIKey: XQLVOGPVFHGALM-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-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-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-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4672976
• LogD (pH = 7.4): 1.4675357
• Log P: 1.4675388
• 摩尔折射率: 106.4902 cm^3
• 极化性: 39.786896 Å^3
• 极化表面积: 101.39 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: 7
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.55
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 4