[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)(2-phenoxyethyl)amine

• ChemBase编号: 840638
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: N12[C@@H]([C@H](CN(CCOc3ccccc3)C)CCC1)CCCC2
• Canonical SMILES: CN(C[C@@H]1CCCN2[C@@H]1CCCC2)CCOc1ccccc1
• InChI: InChI=1S/C19H30N2O/c1-20(14-15-22-18-9-3-2-4-10-18)16-17-8-7-13-21-12-6-5-11-19(17)21/h2-4,9-10,17,19H,5-8,11-16H2,1H3/t17-,19+/m0/s1
• InChIKey: WAIXJUVAJLKNPN-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5760515
• LogD (pH = 7.4): 0.26933447
• Log P: 3.273316
• 摩尔折射率: 92.5228 cm^3
• 极化性: 36.5764 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.81
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6