3-(4-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile

• ChemBase编号: 360591
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCN(c2c(C#N)nccn2)CC1)O
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H28N6O/c20-14-16-18(22-7-6-21-16)25-12-10-23(11-13-25)15-19(26)5-3-9-24-8-2-1-4-17(19)24/h6-7,17,26H,1-5,8-13,15H2/t17-,19-/m1/s1
• InChIKey: HGXSJBUYMGYCAR-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• IUPAC传统名: 3-(4-{[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• 别名: 3-(4-{[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.830362
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.260156
• LogD (pH = 7.4): -1.2075071
• Log P: 0.9574774
• 摩尔折射率: 101.1104 cm^3
• 极化性: 38.788845 Å^3
• 极化表面积: 79.52 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: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.62
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 3