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

• ChemBase编号: 364679
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N12[C@@H]([C@](O)(CNCCNc3ncccc3C)CCC1)CCCC2
• Canonical SMILES: Cc1cccnc1NCCNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H30N4O/c1-15-6-4-9-20-17(15)21-11-10-19-14-18(23)8-5-13-22-12-3-2-7-16(18)22/h4,6,9,16,19,23H,2-3,5,7-8,10-14H2,1H3,(H,20,21)/t16-,18-/m1/s1
• InChIKey: LCLRTWFQGITDQN-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839749
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.0917273
• LogD (pH = 7.4): -1.2364706
• Log P: 1.599836
• 摩尔折射率: 95.3984 cm^3
• 极化性: 36.65111 Å^3
• 极化表面积: 60.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.47
• LOG S: -2.62
• 极化表面积: 60.42 Å^2
• 可自由旋转的化学键: 6