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

• ChemBase编号: 374934
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCN(Cc2ncccc2C)CC1)O
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H34N4O/c1-18-6-4-9-22-19(18)16-23-12-14-24(15-13-23)17-21(26)8-5-11-25-10-3-2-7-20(21)25/h4,6,9,20,26H,2-3,5,7-8,10-17H2,1H3/t20-,21-/m1/s1
• InChIKey: UPKPEORAGKKORH-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.130002
• LogD (pH = 7.4): -0.5229718
• Log P: 1.766992
• 摩尔折射率: 106.2373 cm^3
• 极化性: 41.838722 Å^3
• 极化表面积: 42.84 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: 2.46
• LOG S: -1.61
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4