1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 336861
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H27N5O/c1-20-14-3-4-15(20)12-21(8-6-14)17(23)5-2-13-10-16-11-18-7-9-22(16)19-13/h10,14-15,18H,2-9,11-12H2,1H3/t14-,15+/m0/s1
• InChIKey: ALOWVFKIJBJVIS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 2-{3-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]-3-oxopropyl}-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): -5.5434427
• LogD (pH = 7.4): -2.2479947
• Log P: -0.26301575
• 摩尔折射率: 101.0152 cm^3
• 极化性: 34.91019 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.6
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3