[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[3-(methylsulfanyl)phenyl]methyl}amine

• ChemBase编号: 467125
• 分子式: C19H30N2S
• 平均质量: 318.5199
• 单一同位素质量: 318.21296997
• SMILES: N12[C@@H]([C@H](CN(Cc3cc(SC)ccc3)C)CCC1)CCCC2
• Canonical SMILES: CSc1cccc(c1)CN(C[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C19H30N2S/c1-20(14-16-7-5-9-18(13-16)22-2)15-17-8-6-12-21-11-4-3-10-19(17)21/h5,7,9,13,17,19H,3-4,6,8,10-12,14-15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: BLCGSIHLVVQCGW-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[3-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[3-(methylsulfanyl)phenyl]methyl}amine
• 别名: N-methyl-1-[3-(methylthio)phenyl]-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.3653958
• LogD (pH = 7.4): 1.2875111
• Log P: 3.9819565
• 摩尔折射率: 99.3421 cm^3
• 极化性: 38.961987 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.34
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5