(1R,9aR)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-octahydro-1H-quinolizine-1-carboxamide

• ChemBase ID: 850170
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: [C@H]1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C22H29N3O2/c1-24(22(26)18-8-6-14-25-13-4-3-9-19(18)25)15-16-10-11-20(27-2)21-17(16)7-5-12-23-21/h5,7,10-12,18-19H,3-4,6,8-9,13-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: LHLBBVMYQSYJQT-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-octahydro-1H-quinolizine-1-carboxamide
• IUPAC Traditional name: (1R,9aR)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-octahydro-1H-quinolizine-1-carboxamide
• Synonyms: (1R,9aR)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyloctahydro-2H-quinolizine-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5466629
• LogD (pH = 7.4): 1.0065646
• Log P: 2.6941867
• Molar Refractivity: 106.6409 cm^3
• Polarizability: 42.857136 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.48
• LOG S: -4.0
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4