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

• ChemBase编号: 780844
• 分子式: C13H26N2S
• 平均质量: 242.42394
• 单一同位素质量: 242.18166984
• SMILES: N12[C@@H]([C@H](CNCCSC)CCC1)CCCC2
• Canonical SMILES: CSCCNC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C13H26N2S/c1-16-10-7-14-11-12-5-4-9-15-8-3-2-6-13(12)15/h12-14H,2-11H2,1H3/t12-,13+/m0/s1
• InChIKey: JWYUFTDWMBCDDQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(methylsulfanyl)ethyl]amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(methylsulfanyl)ethyl]amine
• 别名: 2-(methylthio)-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): -3.5768943
• LogD (pH = 7.4): -1.3932914
• Log P: 2.0385876
• 摩尔折射率: 73.8018 cm^3
• 极化性: 29.35247 Å^3
• 极化表面积: 15.27 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: 1
• Log P: 1.81
• LOG S: -1.51
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 5