(1S,5R)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 640767
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: C1[C@@H]2C(=O)N[C@H](CN1Cc1nn3c(c1)CNCC3)CCC2
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C15H23N5O/c21-15-11-2-1-3-12(17-15)9-19(8-11)10-13-6-14-7-16-4-5-20(14)18-13/h6,11-12,16H,1-5,7-10H2,(H,17,21)/t11-,12+/m1/s1
• InChIKey: JXMMEPMVNTZSJY-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.196463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.520173
• LogD (pH = 7.4): -0.7848857
• Log P: -0.29063812
• 摩尔折射率: 91.3874 cm^3
• 极化性: 31.23054 Å^3
• 极化表面积: 62.19 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: 2
• Log P: -1.82
• LOG S: -1.07
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 2