2-methyl-4-(3-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}phenyl)butan-2-ol

• ChemBase ID: 520540
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC2(OCC1)CCCC2
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C20H29NO3/c1-19(2,23)11-8-16-6-5-7-17(14-16)18(22)21-12-13-24-20(15-21)9-3-4-10-20/h5-7,14,23H,3-4,8-13,15H2,1-2H3
• InChIKey: KRKUBCQDLCNFGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(3-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}phenyl)butan-2-ol
• IUPAC Traditional name: 2-methyl-4-(3-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}phenyl)butan-2-ol
• Synonyms: 2-methyl-4-[3-(6-oxa-9-azaspiro[4.5]dec-9-ylcarbonyl)phenyl]-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.99424
• LogD (pH = 7.4): 2.99424
• Log P: 2.9942403
• Molar Refractivity: 95.536 cm^3
• Polarizability: 36.87501 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -3.12
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4