[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][(1R)-1-(3-methoxyphenyl)ethyl]amine

• ChemBase编号: 424953
• 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[C@@H](c3cc(OC)ccc3)C)CCC1)CCCC2
• Canonical SMILES: COc1cccc(c1)[C@H](NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C19H30N2O/c1-15(16-7-5-9-18(13-16)22-2)20-14-17-8-6-12-21-11-4-3-10-19(17)21/h5,7,9,13,15,17,19-20H,3-4,6,8,10-12,14H2,1-2H3/t15-,17+,19-/m1/s1
• InChIKey: ASZXTKWSJUWJPA-HHXXYDBFSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][(1R)-1-(3-methoxyphenyl)ethyl]amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][(1R)-1-(3-methoxyphenyl)ethyl]amine
• 别名: (1R)-1-(3-methoxyphenyl)-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): -2.2157786
• LogD (pH = 7.4): 0.15094665
• Log P: 3.2295952
• 摩尔折射率: 92.1705 cm^3
• 极化性: 36.571167 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.1
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5