(2S)-1-(cyclohexylamino)-3-(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-9-yl)propan-2-ol

• ChemBase ID: 4714
• Molecular Formular: C22H32N2O
• Molecular Mass: 340.50228
• Monoisotopic Mass: 340.25146365
• SMILES: O[C@@H](CNC1CCCCC1)Cn1c2ccc(C)cc2c2c1CCCC2
• Canonical SMILES: O[C@H](Cn1c2ccc(cc2c2c1CCCC2)C)CNC1CCCCC1
• InChI: InChI=1S/C22H32N2O/c1-16-11-12-22-20(13-16)19-9-5-6-10-21(19)24(22)15-18(25)14-23-17-7-3-2-4-8-17/h11-13,17-18,23,25H,2-10,14-15H2,1H3/t18-/m0/s1
• InChIKey: AXYFCRIRLKSCRR-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(cyclohexylamino)-3-(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-9-yl)propan-2-ol
• IUPAC Traditional name: (2S)-1-(cyclohexylamino)-3-(3-methyl-5,6,7,8-tetrahydrocarbazol-9-yl)propan-2-ol
• Synonyms: 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL

Database IDs

• PubChem SID: 160968146; 99443532
• PubChem CID: 961704

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.438152
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6025002
• LogD (pH = 7.4): 2.1561167
• Log P: 4.829985
• Molar Refractivity: 104.2972 cm^3
• Polarizability: 41.747665 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.39
• LOG S: -4.98
• Solubility (Water): 3.61e-03 g/l

DETAILS

DrugBank - DB07061

Drug information: experimental