methyl (1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-decahydroisoquinoline-2-carboxylate

• ChemBase ID: 201975
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(N(CC)CC)cc1)C(=O)OC
• Canonical SMILES: CCN(c1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)OC)CC
• InChI: InChI=1S/C21H32N2O3/c1-4-22(5-2)17-11-9-16(10-12-17)19-18-8-6-7-13-21(18,25)14-15-23(19)20(24)26-3/h9-12,18-19,25H,4-8,13-15H2,1-3H3/t18-,19-,21-/m0/s1
• InChIKey: BAPXFDGYOLEISY-ZJOUEHCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-decahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: methyl (1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-octahydroisoquinoline-2-carboxylate

Database IDs

• PubChem SID: 164257885
• PubChem CID: 7069682

CALCULATED PROPERTIES

• Acid pKa: 14.449513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8268278
• LogD (pH = 7.4): 3.2154818
• Log P: 3.22358
• Molar Refractivity: 104.1932 cm^3
• Polarizability: 40.149254 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds