2-(4-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 410546
• 分子式: C20H36N4O2
• 平均质量: 364.52544
• 单一同位素质量: 364.28382641
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCN(CC(=O)N2CCCC2)CC1)O
• Canonical SMILES: O=C(N1CCCC1)CN1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H36N4O2/c25-19(24-9-3-4-10-24)16-21-12-14-22(15-13-21)17-20(26)7-5-11-23-8-2-1-6-18(20)23/h18,26H,1-17H2/t18-,20-/m1/s1
• InChIKey: QSISDDMWTHHQKW-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone
• 别名: (1R,9aR)-1-{[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.830367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.556252
• LogD (pH = 7.4): -2.053474
• Log P: 0.1894883
• 摩尔折射率: 104.5038 cm^3
• 极化性: 41.05811 Å^3
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.27
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 4