(1r,5r)-3,7-dimethyl-10-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,7,10-triazatricyclo[3.3.3.01,5]undecane

• ChemBase编号: 425066
• 分子式: C17H28N6
• 平均质量: 316.44442
• 单一同位素质量: 316.23754493
• SMILES: [C@]123[C@@](CN(C1)Cc1nn4c(c1)CNCC4)(CN(C3)C)CN(C2)C
• Canonical SMILES: CN1C[C@]23[C@](C1)(CN(C2)Cc1nn2c(c1)CNCC2)CN(C3)C
• InChI: InChI=1S/C17H28N6/c1-20-8-16-10-21(2)11-17(16,9-20)13-22(12-16)7-14-5-15-6-18-3-4-23(15)19-14/h5,18H,3-4,6-13H2,1-2H3/t16-,17+
• InChIKey: ZWVGHAXJCNVGFG-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (1r,5r)-3,7-dimethyl-10-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane
• IUPAC传统名: (1r,5r)-3,7-dimethyl-10-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane
• 别名: (1s,5s)-3,7-dimethyl-10-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,7,10-triazatricyclo[3.3.3.0~1,5~]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -8.170877
• LogD (pH = 7.4): -3.8718958
• Log P: -1.0458931
• 摩尔折射率: 103.4486 cm^3
• 极化性: 36.02397 Å^3
• 极化表面积: 39.57 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: 5
• 质子供体: 1
• Log P: -1.15
• LOG S: 0.48
• 极化表面积: 39.57 Å^2
• 可自由旋转的化学键: 2