[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(3-methoxyphenoxy)ethyl]methylamine

• ChemBase编号: 705650
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N12[C@@H]([C@H](CN(CCOc3cc(OC)ccc3)C)CCC1)CCCC2
• Canonical SMILES: COc1cccc(c1)OCCN(C[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C20H32N2O2/c1-21(13-14-24-19-9-5-8-18(15-19)23-2)16-17-7-6-12-22-11-4-3-10-20(17)22/h5,8-9,15,17,20H,3-4,6-7,10-14,16H2,1-2H3/t17-,20+/m0/s1
• InChIKey: CDFRMIJQBQNBEJ-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(3-methoxyphenoxy)ethyl]methylamine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(3-methoxyphenoxy)ethyl]methylamine
• 别名: 2-(3-methoxyphenoxy)-N-methyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7251952
• LogD (pH = 7.4): 0.12794338
• Log P: 3.1156447
• 摩尔折射率: 98.986 cm^3
• 极化性: 39.071407 Å^3
• 极化表面积: 24.94 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: 0
• Log P: 3.8
• LOG S: -3.86
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7