2-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-decahydroisoquinolin-2-yl]-1-(pyrrolidin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 212696
• Molecular Formular: C25H40ClN3O2
• Molecular Mass: 450.057
• Monoisotopic Mass: 449.28090522
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(N(CC)CC)cc1)CC(=O)N1CCCC1.Cl
• Canonical SMILES: CCN(c1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)N1CCCC1)CC.Cl
• InChI: InChI=1S/C25H39N3O2.ClH/c1-3-26(4-2)21-12-10-20(11-13-21)24-22-9-5-6-14-25(22,30)15-18-28(24)19-23(29)27-16-7-8-17-27;/h10-13,22,24,30H,3-9,14-19H2,1-2H3;1H/t22-,24-,25-;/m0./s1
• InChIKey: KWICZVZPOYQHJX-IUXZIFGMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-decahydroisoquinolin-2-yl]-1-(pyrrolidin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-octahydroisoquinolin-2-yl]-1-(pyrrolidin-1-yl)ethanone hydrochloride

Database IDs

• PubChem SID: 164268606
• PubChem CID: 52994164

CALCULATED PROPERTIES

• Acid pKa: 14.451311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.104025304
• LogD (pH = 7.4): 1.9752032
• Log P: 2.9015846
• Molar Refractivity: 123.5396 cm^3
• Polarizability: 47.625744 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds