3-[4-(phenylamino)butyl]-octahydrospiro[1-benzopyran-4,1'-cyclohexane]-2-one

• ChemBase ID: 185170
• Molecular Formular: C24H35NO2
• Molecular Mass: 369.5402
• Monoisotopic Mass: 369.26677937
• SMILES: C1(=O)OC2C(C3(C1CCCCNc1ccccc1)CCCCC3)CCCC2
• Canonical SMILES: O=C1OC2CCCCC2C2(C1CCCCNc1ccccc1)CCCCC2
• InChI: InChI=1S/C24H35NO2/c26-23-21(14-7-10-18-25-19-11-3-1-4-12-19)24(16-8-2-9-17-24)20-13-5-6-15-22(20)27-23/h1,3-4,11-12,20-22,25H,2,5-10,13-18H2
• InChIKey: OZRXHOCLDHJQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(phenylamino)butyl]-octahydrospiro[1-benzopyran-4,1'-cyclohexane]-2-one
• IUPAC Traditional name: 3-[4-(phenylamino)butyl]-hexahydro-3H-spiro[1-benzopyran-4,1'-cyclohexane]-2-one

Database IDs

• PubChem SID: 164241080
• PubChem CID: 3752725

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.671634
• LogD (pH = 7.4): 5.7397523
• Log P: 5.740694
• Molar Refractivity: 110.4435 cm^3
• Polarizability: 43.208 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds