(4S,4aS,8aS)-1-(4-methylpiperazine-1-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase ID: 324432
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)N2CCN(CC2)C)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-22-13-15-23(16-14-22)20(25)24-12-11-21(26,17-7-3-2-4-8-17)18-9-5-6-10-19(18)24/h2-4,7-8,18-19,26H,5-6,9-16H2,1H3/t18-,19-,21+/m0/s1
• InChIKey: GOBNLSIGZWUFGV-IRFCIJBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-1-(4-methylpiperazine-1-carbonyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-1-(4-methylpiperazine-1-carbonyl)-4-phenyl-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-1-[(4-methyl-1-piperazinyl)carbonyl]-4-phenyldecahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3320485
• LogD (pH = 7.4): 1.6247755
• Log P: 1.7435552
• Molar Refractivity: 103.164 cm^3
• Polarizability: 40.24987 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.34
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 1