N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,4-dithiepan-6-amine

• ChemBase ID: 350262
• Molecular Formular: C15H28N2S2
• Molecular Mass: 300.52622
• Monoisotopic Mass: 300.16939091
• SMILES: N12[C@@H]([C@H](CNC3CSCCSC3)CCC1)CCCC2
• Canonical SMILES: C1CSCC(CS1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C15H28N2S2/c1-2-6-17-7-3-4-13(15(17)5-1)10-16-14-11-18-8-9-19-12-14/h13-16H,1-12H2/t13-,15+/m0/s1
• InChIKey: WGOWASJIECNLSL-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,4-dithiepan-6-amine
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,4-dithiepan-6-amine
• Synonyms: 1,4-dithiepan-6-yl[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2930665
• LogD (pH = 7.4): -0.9997241
• Log P: 2.199828
• Molar Refractivity: 89.0353 cm^3
• Polarizability: 35.36255 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.5
• LOG S: -2.52
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3