[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 824000
• 分子式: C16H26N2S
• 平均质量: 278.45604
• 单一同位素质量: 278.18166984
• SMILES: N12[C@@H]([C@H](CN(Cc3cscc3)C)CCC1)CCCC2
• Canonical SMILES: CN(Cc1cscc1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H26N2S/c1-17(11-14-7-10-19-13-14)12-15-5-4-9-18-8-3-2-6-16(15)18/h7,10,13,15-16H,2-6,8-9,11-12H2,1H3/t15-,16+/m0/s1
• InChIKey: JQCNIPUJHOAWDF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)(thiophen-3-ylmethyl)amine
• 别名: N-methyl-1-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.6452906
• LogD (pH = 7.4): 0.25022447
• Log P: 3.1341813
• 摩尔折射率: 83.689 cm^3
• 极化性: 32.679237 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.36
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4