(1S,6R)-9-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 661069
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)c2c(nc(n1)C)onc2C
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)C
• InChI: InChI=1S/C15H19N5O2/c1-8-13-14(16-9(2)17-15(13)22-18-8)20-10-4-5-11(20)7-19(3)12(21)6-10/h10-11H,4-7H2,1-3H3/t10-,11+/m1/s1
• InChIKey: CRXHYDRHHWGGOD-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2137271
• LogD (pH = 7.4): 1.2138231
• Log P: 1.2138243
• 摩尔折射率: 81.7146 cm^3
• 极化性: 30.580622 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.98
• LOG S: -2.88
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 1