(1R,3S)-7-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 328633
• Molecular Formular: C20H26ClNO3
• Molecular Mass: 363.87834
• Monoisotopic Mass: 363.16012138
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)C1(c3ccc(cc3)Cl)CCC1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)C1(CCC1)c1ccc(cc1)Cl)O
• InChI: InChI=1S/C20H26ClNO3/c1-25-17-13-16(23)20(17)9-11-22(12-10-20)18(24)19(7-2-8-19)14-3-5-15(21)6-4-14/h3-6,16-17,23H,2,7-13H2,1H3/t16-,17+/m1/s1
• InChIKey: UUJAWSHMCNMROQ-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-3-methoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.462277
• LogD (pH = 7.4): 2.4622772
• Log P: 2.4622772
• Molar Refractivity: 97.3634 cm^3
• Polarizability: 38.32044 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -4.11
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3