(1S,5R)-6-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 442824
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(c2c(nc(n1)COC)n(nc2)C)N1[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: COCc1nc(N2C[C@@]3(C[C@H]2CC(C3)(C)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H27N5O/c1-17(2)6-12-7-18(3,10-17)11-23(12)16-13-8-19-22(4)15(13)20-14(21-16)9-24-5/h8,12H,6-7,9-11H2,1-5H3/t12-,18-/m1/s1
• InChIKey: KITWLZNUKDDAPB-KZULUSFZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: 6-(methoxymethyl)-1-methyl-4-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2383583
• LogD (pH = 7.4): 3.2383676
• Log P: 3.2383678
• 摩尔折射率: 106.3009 cm^3
• 极化性: 36.420906 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.53
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3