6-(3-{2-azabicyclo[2.2.1]heptan-2-yl}propanoyl)-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 564852
• Molecular Formular: C24H33N3O2S
• Molecular Mass: 427.60272
• Monoisotopic Mass: 427.22934831
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(C(=O)CCN1C3CC(C1)CC3)CC2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)C1CC21CCN(CC2)C(=O)CCN1CC2CC1CC2
• InChI: InChI=1S/C24H33N3O2S/c1-30-20-6-3-18(4-7-20)25-23(29)21-15-24(21)9-12-26(13-10-24)22(28)8-11-27-16-17-2-5-19(27)14-17/h3-4,6-7,17,19,21H,2,5,8-16H2,1H3,(H,25,29)
• InChIKey: RAMBDNIBZBUKHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-{2-azabicyclo[2.2.1]heptan-2-yl}propanoyl)-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(3-{2-azabicyclo[2.2.1]heptan-2-yl}propanoyl)-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[3-(2-azabicyclo[2.2.1]hept-2-yl)propanoyl]-N-[4-(methylthio)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.039395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8150272
• LogD (pH = 7.4): 0.33620688
• Log P: 2.6061182
• Molar Refractivity: 123.5795 cm^3
• Polarizability: 47.534504 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -4.34
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5