9-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-6-oxa-9-azaspiro[4.5]decane

• ChemBase ID: 357529
• Molecular Formular: C23H37N3O
• Molecular Mass: 371.55938
• Monoisotopic Mass: 371.29366282
• SMILES: c1(cc(c(cc1C)C)CN1CCN(CC1)C)CN1CC2(OCC1)CCCC2
• Canonical SMILES: CN1CCN(CC1)Cc1cc(CN2CCOC3(C2)CCCC3)c(cc1C)C
• InChI: InChI=1S/C23H37N3O/c1-19-14-20(2)22(15-21(19)16-25-10-8-24(3)9-11-25)17-26-12-13-27-23(18-26)6-4-5-7-23/h14-15H,4-13,16-18H2,1-3H3
• InChIKey: XZLUZVASUKCDIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-6-oxa-9-azaspiro[4.5]decane
• IUPAC Traditional name: 9-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-6-oxa-9-azaspiro[4.5]decane
• Synonyms: 9-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzyl}-6-oxa-9-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4126887
• LogD (pH = 7.4): 2.0510092
• Log P: 3.7899718
• Molar Refractivity: 114.6532 cm^3
• Polarizability: 44.592403 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.31
• LOG S: -2.87
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 4