(1S,5R)-3-methyl-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 533285
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: n1n2c(cc1CN1[C@H]3CN(C[C@@H](C1)CC3)C)CNCC2
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H25N5/c1-18-8-12-2-3-14(11-18)19(9-12)10-13-6-15-7-16-4-5-20(15)17-13/h6,12,14,16H,2-5,7-11H2,1H3/t12-,14+/m0/s1
• InChIKey: OCPZVHFMVZSIBP-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.490709
• LogD (pH = 7.4): -2.4172494
• Log P: 0.14800528
• 摩尔折射率: 92.0099 cm^3
• 极化性: 31.542927 Å^3
• 极化表面积: 36.33 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: 4
• 质子供体: 1
• Log P: -0.82
• LOG S: 0.5
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 2