4-(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl)morpholine

• ChemBase编号: 577564
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nn2c(c1)CN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C)N1CCOCC1
• InChI: InChI=1S/C21H30N4O2/c1-21(2)16-4-3-15(18(21)11-16)13-23-5-6-25-17(14-23)12-19(22-25)20(26)24-7-9-27-10-8-24/h3,12,16,18H,4-11,13-14H2,1-2H3/t16-,18-/m0/s1
• InChIKey: FHBWXIAVMGUSOM-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl)morpholine
• IUPAC传统名: 4-(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl)morpholine
• 别名: 5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2-(morpholin-4-ylcarbonyl)-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: 0
• LogD (pH = 5.5): 0.6548974
• LogD (pH = 7.4): 1.5553766
• Log P: 1.5957885
• 摩尔折射率: 117.2226 cm^3
• 极化性: 40.27009 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.39
• LOG S: -3.94
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3