1'-phenyl-3'H-spiro[cyclopentane-1,4'-isoquinoline] hydrochloride

• ChemBase ID: 181037
• Molecular Formular: C19H20ClN
• Molecular Mass: 297.8218
• Monoisotopic Mass: 297.12842733
• SMILES: N1=C(c2c(C3(C1)CCCC3)cccc2)c1ccccc1.Cl
• Canonical SMILES: c1ccc(cc1)C1=NCC2(c3c1cccc3)CCCC2.Cl
• InChI: InChI=1S/C19H19N.ClH/c1-2-8-15(9-3-1)18-16-10-4-5-11-17(16)19(14-20-18)12-6-7-13-19;/h1-5,8-11H,6-7,12-14H2;1H
• InChIKey: KPCGHJCPLPJJBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-phenyl-3'H-spiro[cyclopentane-1,4'-isoquinoline] hydrochloride
• IUPAC Traditional name: 1'-phenyl-3'H-spiro[cyclopentane-1,4'-isoquinoline] hydrochloride

Database IDs

• PubChem SID: 164236947
• PubChem CID: 52993151

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.862633
• LogD (pH = 7.4): 4.828761
• Log P: 4.87721
• Molar Refractivity: 83.1664 cm^3
• Polarizability: 32.056168 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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