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

• ChemBase编号: 539374
• 分子式: C21H34N2O
• 平均质量: 330.50746
• 单一同位素质量: 330.26711372
• SMILES: N12[C@@H]([C@H](CNCCc3cc(OC(C)C)ccc3)CCC1)CCCC2
• Canonical SMILES: CC(Oc1cccc(c1)CCNC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C21H34N2O/c1-17(2)24-20-9-5-7-18(15-20)11-12-22-16-19-8-6-14-23-13-4-3-10-21(19)23/h5,7,9,15,17,19,21-22H,3-4,6,8,10-14,16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: RTNCKZPQAYQZKK-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({2-[3-(propan-2-yloxy)phenyl]ethyl})amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(3-isopropoxyphenyl)ethyl]amine
• 别名: 2-(3-isopropoxyphenyl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7308831
• LogD (pH = 7.4): 0.4019629
• Log P: 3.8750644
• 摩尔折射率: 101.6741 cm^3
• 极化性: 40.18687 Å^3
• 极化表面积: 24.5 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: 1
• Log P: 3.76
• LOG S: -3.81
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 7