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

• ChemBase ID: 824000
• Molecular Formular: C16H26N2S
• Molecular Mass: 278.45604
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)(thiophen-3-ylmethyl)amine
• Synonyms: N-methyl-1-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]-N-(3-thienylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.6452906
• LogD (pH = 7.4): 0.25022447
• Log P: 3.1341813
• Molar Refractivity: 83.689 cm^3
• Polarizability: 32.679237 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.67
• LOG S: -3.36
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4