(1R,5S,8S)-3-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-8-methoxy-3-azabicyclo[3.2.1]octane

• ChemBase编号: 674470
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(N2C[C@@H]3[C@@H]([C@H](C2)CC3)OC)c2c(nc(n1)C)onc2C
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C15H20N4O2/c1-8-12-14(16-9(2)17-15(12)21-18-8)19-6-10-4-5-11(7-19)13(10)20-3/h10-11,13H,4-7H2,1-3H3/t10-,11+,13+
• InChIKey: LCKGDAISDVBTDB-PJXYFTJBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-8-methoxy-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8S)-3-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-8-methoxy-3-azabicyclo[3.2.1]octane
• 别名: 4-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]-3,6-dimethylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9033605
• LogD (pH = 7.4): 1.9034742
• Log P: 1.9034756
• 摩尔折射率: 79.9087 cm^3
• 极化性: 30.041298 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.74
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 2