N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[2-(pyridin-4-ylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 553508
• Molecular Formular: C23H31N3O2S
• Molecular Mass: 413.57614
• Monoisotopic Mass: 413.21369825
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(C(=O)CSc1ccncc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CSc1ccncc1)NCCC1=CCCCC1
• InChI: InChI=1S/C23H31N3O2S/c27-21(17-29-19-7-11-24-12-8-19)26-14-9-23(10-15-26)16-20(23)22(28)25-13-6-18-4-2-1-3-5-18/h4,7-8,11-12,20H,1-3,5-6,9-10,13-17H2,(H,25,28)
• InChIKey: AKUGDMXBSVDIRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[2-(pyridin-4-ylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[2-(pyridin-4-ylsulfanyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-6-[(4-pyridinylthio)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.740778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7774138
• LogD (pH = 7.4): 1.8778638
• Log P: 1.8793526
• Molar Refractivity: 118.1031 cm^3
• Polarizability: 45.612957 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -4.86
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7