(1s,5s)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}bicyclo[3.3.1]nonan-9-amine

• ChemBase编号: 756726
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: n12nc(cc1CNCC2)CNC1[C@H]2CCC[C@@H]1CCC2
• Canonical SMILES: C1C[C@@H]2CCC[C@H](C1)C2NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H26N4/c1-3-12-5-2-6-13(4-1)16(12)18-10-14-9-15-11-17-7-8-20(15)19-14/h9,12-13,16-18H,1-8,10-11H2/t12-,13+,16?
• InChIKey: XNCKGUIUDGAQQH-OCZCAGDBSA-N

名称和登记号

名称

• IUPAC标准名: (1s,5s)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}bicyclo[3.3.1]nonan-9-amine
• IUPAC传统名: (1s,5s)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}bicyclo[3.3.1]nonan-9-amine
• 别名: (1s,5s)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)bicyclo[3.3.1]nonan-9-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.249628
• LogD (pH = 7.4): -0.17784855
• Log P: 1.8578105
• 摩尔折射率: 91.5999 cm^3
• 极化性: 31.861078 Å^3
• 极化表面积: 41.88 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: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -1.6
• 极化表面积: 41.88 Å^2
• 可自由旋转的化学键: 3