(1S,5R)-1,3,3-trimethyl-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 730942
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: n1n2c(cc1CN1[C@H]3C[C@@](C1)(CC(C3)(C)C)C)CNCC2
• Canonical SMILES: CC1(C)C[C@@H]2C[C@@](C1)(C)CN2Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H28N4/c1-16(2)7-15-8-17(3,11-16)12-20(15)10-13-6-14-9-18-4-5-21(14)19-13/h6,15,18H,4-5,7-12H2,1-3H3/t15-,17-/m1/s1
• InChIKey: IEMQNTRFNHTYCL-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-6-azabicyclo[3.2.1]octane
• 别名: 2-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6840472
• LogD (pH = 7.4): 0.5588327
• Log P: 1.9420084
• 摩尔折射率: 96.7134 cm^3
• 极化性: 33.705173 Å^3
• 极化表面积: 33.09 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.82
• 极化表面积: 33.09 Å^2