[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[3-(prop-2-en-1-yloxy)phenyl]methyl}amine

• ChemBase编号: 348728
• 分子式: C21H32N2O
• 平均质量: 328.49158
• 单一同位素质量: 328.25146365
• SMILES: N12[C@@H]([C@H](CN(Cc3cc(OCC=C)ccc3)C)CCC1)CCCC2
• Canonical SMILES: C=CCOc1cccc(c1)CN(C[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C21H32N2O/c1-3-14-24-20-10-6-8-18(15-20)16-22(2)17-19-9-7-13-23-12-5-4-11-21(19)23/h3,6,8,10,15,19,21H,1,4-5,7,9,11-14,16-17H2,2H3/t19-,21+/m0/s1
• InChIKey: XPOSITPIBGIKOT-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[3-(prop-2-en-1-yloxy)phenyl]methyl}amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[3-(prop-2-en-1-yloxy)phenyl]methyl}amine
• 别名: 1-[3-(allyloxy)phenyl]-N-methyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3888853
• LogD (pH = 7.4): 1.2875717
• Log P: 3.9273179
• 摩尔折射率: 102.2091 cm^3
• 极化性: 40.02889 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.08
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7