(1R,9aR)-1-[({3-[(5-methylpyridin-2-yl)amino]propyl}amino)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 379893
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N12[C@@H]([C@](O)(CNCCCNc3ncc(cc3)C)CCC1)CCCC2
• Canonical SMILES: Cc1ccc(nc1)NCCCNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H32N4O/c1-16-7-8-18(22-14-16)21-11-5-10-20-15-19(24)9-4-13-23-12-3-2-6-17(19)23/h7-8,14,17,20,24H,2-6,9-13,15H2,1H3,(H,21,22)/t17-,19-/m1/s1
• InChIKey: QMQIZIAGBIXORR-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[({3-[(5-methylpyridin-2-yl)amino]propyl}amino)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-[({3-[(5-methylpyridin-2-yl)amino]propyl}amino)methyl]-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-[({3-[(5-methylpyridin-2-yl)amino]propyl}amino)methyl]octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.840734
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.253658
• LogD (pH = 7.4): -1.8087531
• Log P: 1.6597958
• 摩尔折射率: 100.2638 cm^3
• 极化性: 38.493786 Å^3
• 极化表面积: 60.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.81
• LOG S: -3.02
• 极化表面积: 60.42 Å^2
• 可自由旋转的化学键: 7