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

• ChemBase编号: 314534
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(N2CCN(C[C@H]3[C@@H]4N(CCC3)CCCC4)CC2)c(C#N)nccn1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H28N6/c20-14-17-19(22-7-6-21-17)25-12-10-23(11-13-25)15-16-4-3-9-24-8-2-1-5-18(16)24/h6-7,16,18H,1-5,8-13,15H2/t16-,18+/m0/s1
• InChIKey: VFJRTKLUTXFPKM-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1558785
• LogD (pH = 7.4): -0.31007516
• Log P: 1.7685653
• 摩尔折射率: 99.8685 cm^3
• 极化性: 38.164215 Å^3
• 极化表面积: 59.29 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: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.6
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3