[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](isoquinolin-5-ylmethyl)methylamine

• ChemBase ID: 549787
• Molecular Formular: C21H29N3
• Molecular Mass: 323.47506
• Monoisotopic Mass: 323.23614794
• SMILES: N12[C@@H]([C@H](CN(Cc3c4c(cncc4)ccc3)C)CCC1)CCCC2
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29N3/c1-23(15-18-7-4-6-17-14-22-11-10-20(17)18)16-19-8-5-13-24-12-3-2-9-21(19)24/h4,6-7,10-11,14,19,21H,2-3,5,8-9,12-13,15-16H2,1H3/t19-,21+/m0/s1
• InChIKey: JJOPFNIZMMCFON-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](isoquinolin-5-ylmethyl)methylamine
• IUPAC Traditional name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](isoquinolin-5-ylmethyl)methylamine
• Synonyms: (isoquinolin-5-ylmethyl)methyl[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4473684
• LogD (pH = 7.4): 0.039345074
• Log P: 3.1255438
• Molar Refractivity: 100.8765 cm^3
• Polarizability: 40.748825 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.07
• LOG S: -3.17
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4