(1R,9aR)-1-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 369689
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCN(c2ncccn2)CC1)O
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H29N5O/c24-18(6-3-10-22-9-2-1-5-16(18)22)15-21-11-13-23(14-12-21)17-19-7-4-8-20-17/h4,7-8,16,24H,1-3,5-6,9-15H2/t16-,18-/m1/s1
• InChIKey: FFYKKZNUFKUMDK-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.830373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1579106
• LogD (pH = 7.4): -0.8892639
• Log P: 1.3116939
• 摩尔折射率: 96.3714 cm^3
• 极化性: 36.94643 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 0.95
• LOG S: -1.42
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3