6-[(3-chloro-4-hydroxyphenyl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 773573
• Molecular Formular: C23H31ClN2O2
• Molecular Mass: 402.95744
• Monoisotopic Mass: 402.20740592
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1cc(c(cc1)O)Cl)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(c(c1)Cl)O)NCCC1=CCCCC1
• InChI: InChI=1S/C23H31ClN2O2/c24-20-14-18(6-7-21(20)27)16-26-12-9-23(10-13-26)15-19(23)22(28)25-11-8-17-4-2-1-3-5-17/h4,6-7,14,19,27H,1-3,5,8-13,15-16H2,(H,25,28)
• InChIKey: TUVRKXWWRRMVLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-chloro-4-hydroxyphenyl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[(3-chloro-4-hydroxyphenyl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(3-chloro-4-hydroxybenzyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2780232
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.711826
• LogD (pH = 7.4): 3.2076662
• Log P: 3.2752132
• Molar Refractivity: 114.9817 cm^3
• Polarizability: 44.42479 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.79
• LOG S: -4.69
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6