8-(4-{[(3S)-5-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl](propyl)amino}butyl)-8-azaspiro[4.5]decane-7,9-dione hydrochloride

• ChemBase ID: 125702
• Molecular Formular: C26H39ClN2O4
• Molecular Mass: 479.05186
• Monoisotopic Mass: 478.25983542
• SMILES: Cl.O=C1N(C(=O)CC2(C1)CCCC2)CCCCN([C@H]1Cc2c(OC)cccc2OC1)CCC
• Canonical SMILES: CCCN([C@@H]1COc2c(C1)c(OC)ccc2)CCCCN1C(=O)CC2(CC1=O)CCCC2.Cl
• InChI: InChI=1S/C26H38N2O4.ClH/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26;/h8-10,20H,3-7,11-19H2,1-2H3;1H/t20-;/m0./s1
• InChIKey: QYFHCFNBYQZGKW-BDQAORGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-{[(3S)-5-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl](propyl)amino}butyl)-8-azaspiro[4.5]decane-7,9-dione hydrochloride
• IUPAC Traditional name: 8-(4-{[(3S)-5-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl](propyl)amino}butyl)-8-azaspiro[4.5]decane-7,9-dione hydrochloride
• Synonyms: Alnespirone

Database IDs

• CAS Number: 143413-68-7
• PubChem SID: 162220052
• PubChem CID: 9826391; 178132
• Chemspider ID: 8002134
• Unique Ingredient Identifier: 34E28BM822
• Wikipedia Title: Alnespirone

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5216668
• LogD (pH = 7.4): 2.0892832
• Log P: 3.7485821
• Molar Refractivity: 124.9995 cm^3
• Polarizability: 49.05791 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true