[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(4-ethylphenyl)ethyl]amine

• ChemBase编号: 527658
• 分子式: C20H32N2
• 平均质量: 300.48148
• 单一同位素质量: 300.25654903
• SMILES: N12[C@@H]([C@H](CNCCc3ccc(cc3)CC)CCC1)CCCC2
• Canonical SMILES: CCc1ccc(cc1)CCNC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H32N2/c1-2-17-8-10-18(11-9-17)12-13-21-16-19-6-5-15-22-14-4-3-7-20(19)22/h8-11,19-21H,2-7,12-16H2,1H3/t19-,20+/m0/s1
• InChIKey: RIVJBIPPLIQZSO-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(4-ethylphenyl)ethyl]amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(4-ethylphenyl)ethyl]amine
• 别名: 2-(4-ethylphenyl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.390133
• LogD (pH = 7.4): 0.7120479
• Log P: 4.217343
• 摩尔折射率: 95.6857 cm^3
• 极化性: 37.625336 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.03
• LOG S: -3.82
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 6