5-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 712249
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c12n(nc(c1)C#N)CCCN(C2)C[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H27N5O/c19-12-15-11-16-13-21(7-4-10-23(16)20-15)14-18(24)6-3-9-22-8-2-1-5-17(18)22/h11,17,24H,1-10,13-14H2/t17-,18-/m1/s1
• InChIKey: BAYNXDKXOZJATG-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-{[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-{[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.829809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3522139
• LogD (pH = 7.4): -1.178621
• Log P: 1.020894
• 摩尔折射率: 104.852 cm^3
• 极化性: 36.162514 Å^3
• 极化表面积: 68.32 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: 1.14
• LOG S: -1.83
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 2