(1R,5S,8S)-8-methoxy-N-[4-(propylsulfamoyl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase ID: 553503
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N2C[C@@H]3[C@@H]([C@H](C2)CC3)OC)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2OC
• InChI: InChI=1S/C18H27N3O4S/c1-3-10-19-26(23,24)16-8-6-15(7-9-16)20-18(22)21-11-13-4-5-14(12-21)17(13)25-2/h6-9,13-14,17,19H,3-5,10-12H2,1-2H3,(H,20,22)/t13-,14+,17+
• InChIKey: PFZIYVLQTWLNSJ-HALDLXJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-8-methoxy-N-[4-(propylsulfamoyl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC Traditional name: (1R,5S,8S)-8-methoxy-N-[4-(propylsulfamoyl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• Synonyms: (8-syn)-8-methoxy-N-{4-[(propylamino)sulfonyl]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.194961
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4898995
• LogD (pH = 7.4): 1.4892907
• Log P: 1.4899073
• Molar Refractivity: 101.2244 cm^3
• Polarizability: 39.311543 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -3.72
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5