2',3',4',9'-tetrahydrospiro[cyclohexane-1,1'-pyrido[3,4-b]indole] hydrochloride

• ChemBase ID: 185370
• Molecular Formular: C16H21ClN2
• Molecular Mass: 276.80434
• Monoisotopic Mass: 276.13932636
• SMILES: c12[nH]c3c(c1CCNC12CCCCC1)cccc3.Cl
• Canonical SMILES: C1CCC2(CC1)NCCc1c2[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C16H20N2.ClH/c1-4-9-16(10-5-1)15-13(8-11-17-16)12-6-2-3-7-14(12)18-15;/h2-3,6-7,17-18H,1,4-5,8-11H2;1H
• InChIKey: FYWMIDPVMVGIQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2',3',4',9'-tetrahydrospiro[cyclohexane-1,1'-pyrido[3,4-b]indole] hydrochloride
• IUPAC Traditional name: 2',3',4',9'-tetrahydrospiro[cyclohexane-1,1'-pyrido[3,4-b]indole] hydrochloride

Database IDs

• PubChem SID: 164241280
• PubChem CID: 12863268

CALCULATED PROPERTIES

• Acid pKa: 16.30975
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.1520265
• LogD (pH = 7.4): 1.3039163
• Log P: 3.3132856
• Molar Refractivity: 74.4834 cm^3
• Polarizability: 30.351526 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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