3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 494812
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: [C@]1([C@@H]2[C@@H](N(CCC(=O)N3CCCC3)CC1)CCCC2)(c1ccccc1)O
• Canonical SMILES: O=C(N1CCCC1)CCN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C22H32N2O2/c25-21(24-14-6-7-15-24)12-16-23-17-13-22(26,18-8-2-1-3-9-18)19-10-4-5-11-20(19)23/h1-3,8-9,19-20,26H,4-7,10-17H2/t19-,20-,22+/m0/s1
• InChIKey: XBRCPEMMXKUNMP-JAXLGGSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: (4S*,4aS*,8aS*)-1-[3-oxo-3-(1-pyrrolidinyl)propyl]-4-phenyldecahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1110238
• LogD (pH = 7.4): 0.0077394485
• Log P: 2.3169377
• Molar Refractivity: 104.3132 cm^3
• Polarizability: 40.9599 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -4.03
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4