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

• ChemBase ID: 508249
• Molecular Formular: C21H29N3
• Molecular Mass: 323.47506
• Monoisotopic Mass: 323.23614794
• SMILES: N12[C@@H]([C@H](CN(Cc3cc4c(nc3)cccc4)C)CCC1)CCCC2
• Canonical SMILES: CN(Cc1cnc2c(c1)cccc2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29N3/c1-23(15-17-13-18-7-2-3-9-20(18)22-14-17)16-19-8-6-12-24-11-5-4-10-21(19)24/h2-3,7,9,13-14,19,21H,4-6,8,10-12,15-16H2,1H3/t19-,21+/m0/s1
• InChIKey: MMFPIYZHFWKFHS-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.745643
• LogD (pH = 7.4): 0.9610885
• Log P: 3.511394
• Molar Refractivity: 100.5045 cm^3
• Polarizability: 40.754253 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: 3.28
• LOG S: -3.35
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4