[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)(3-phenoxypropyl)amine

• ChemBase编号: 392089
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N12[C@@H]([C@H](CN(CCCOc3ccccc3)C)CCC1)CCCC2
• Canonical SMILES: CN(C[C@@H]1CCCN2[C@@H]1CCCC2)CCCOc1ccccc1
• InChI: InChI=1S/C20H32N2O/c1-21(13-8-16-23-19-10-3-2-4-11-19)17-18-9-7-15-22-14-6-5-12-20(18)22/h2-4,10-11,18,20H,5-9,12-17H2,1H3/t18-,20+/m0/s1
• InChIKey: MGHFCTIRXBVKCR-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)(3-phenoxypropyl)amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)(3-phenoxypropyl)amine
• 别名: N-methyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-3-phenoxy-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1451612
• LogD (pH = 7.4): 0.3081463
• Log P: 3.3332756
• 摩尔折射率: 97.3882 cm^3
• 极化性: 38.422565 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: 4.07
• LOG S: -3.98
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7