(1R,9aR)-N-[2-(4-sulfamoylphenyl)ethyl]-octahydro-1H-quinolizine-1-carboxamide

• ChemBase ID: 619254
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)[C@H]1[C@@H]2N(CCC1)CCCC2)N
• Canonical SMILES: O=C([C@@H]1CCCN2[C@@H]1CCCC2)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H27N3O3S/c19-25(23,24)15-8-6-14(7-9-15)10-11-20-18(22)16-4-3-13-21-12-2-1-5-17(16)21/h6-9,16-17H,1-5,10-13H2,(H,20,22)(H2,19,23,24)/t16-,17-/m1/s1
• InChIKey: UZXRLBWRGVSLDA-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-N-[2-(4-sulfamoylphenyl)ethyl]-octahydro-1H-quinolizine-1-carboxamide
• IUPAC Traditional name: (1R,9aR)-N-[2-(4-sulfamoylphenyl)ethyl]-octahydro-1H-quinolizine-1-carboxamide
• Synonyms: (1R,9aR)-N-{2-[4-(aminosulfonyl)phenyl]ethyl}octahydro-2H-quinolizine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.26189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9170692
• LogD (pH = 7.4): -0.41829374
• Log P: 1.1301594
• Molar Refractivity: 98.2726 cm^3
• Polarizability: 38.986153 Å^3
• Polar Surface Area: 92.5 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: 1.06
• LOG S: -2.77
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5