6',7'-dimethoxy-2'-methyl-2',3'-dihydro-1'H-spiro[cyclohexane-1,4'-isoquinoline]-4-ol hydrochloride

• ChemBase ID: 182599
• Molecular Formular: C17H26ClNO3
• Molecular Mass: 327.84624
• Monoisotopic Mass: 327.16012138
• SMILES: c12[C@@]3(CN(Cc1cc(c(c2)OC)OC)C)CCC(CC3)O.Cl
• Canonical SMILES: COc1cc2c(cc1OC)CN(C[C@@]12CCC(CC1)O)C.Cl
• InChI: InChI=1S/C17H25NO3.ClH/c1-18-10-12-8-15(20-2)16(21-3)9-14(12)17(11-18)6-4-13(19)5-7-17;/h8-9,13,19H,4-7,10-11H2,1-3H3;1H/t13?,17-
• InChIKey: ICWXUWLJDDZBBG-YVZGCWJYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6',7'-dimethoxy-2'-methyl-2',3'-dihydro-1'H-spiro[cyclohexane-1,4'-isoquinoline]-4-ol hydrochloride
• IUPAC Traditional name: 6',7'-dimethoxy-2'-methyl-1',3'-dihydrospiro[cyclohexane-1,4'-isoquinoline]-4-ol hydrochloride

Database IDs

• PubChem SID: 164238509
• PubChem CID: 52993260

CALCULATED PROPERTIES

• Acid pKa: 15.258918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6309895
• LogD (pH = 7.4): 1.1362484
• Log P: 1.8654238
• Molar Refractivity: 83.3767 cm^3
• Polarizability: 32.540882 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds