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

• ChemBase编号: 560793
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12c(N3C[C@H]4C(=O)N([C@@H](C3)CC4)Cc3ncccc3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1nc2c(o1)ncnc2N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H22N6O2/c1-2-16-24-17-18(22-12-23-19(17)28-16)25-9-13-6-7-15(11-25)26(20(13)27)10-14-5-3-4-8-21-14/h3-5,8,12-13,15H,2,6-7,9-11H2,1H3/t13-,15+/m0/s1
• InChIKey: OMEFZPFGPAUDGQ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6-(pyridin-2-ylmethyl)-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): 1.61799
• LogD (pH = 7.4): 1.6356316
• Log P: 1.6358614
• 摩尔折射率: 102.6279 cm^3
• 极化性: 39.327812 Å^3
• 极化表面积: 88.25 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: 0
• Log P: -0.09
• LOG S: -1.89
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4