(4S,4aS,8aS)-4-phenyl-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-decahydroquinolin-4-ol

• ChemBase ID: 786294
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: [C@]1([C@@H]2[C@@H](N(CC1)Cc1nc(ncc1)C(C)C)CCCC2)(c1ccccc1)O
• Canonical SMILES: CC(c1nccc(n1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)C
• InChI: InChI=1S/C23H31N3O/c1-17(2)22-24-14-12-19(25-22)16-26-15-13-23(27,18-8-4-3-5-9-18)20-10-6-7-11-21(20)26/h3-5,8-9,12,14,17,20-21,27H,6-7,10-11,13,15-16H2,1-2H3/t20-,21-,23+/m0/s1
• InChIKey: LWZSNCQRGTZTBO-QNWVGRARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-4-phenyl-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-1-[(2-isopropylpyrimidin-4-yl)methyl]-4-phenyl-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-1-[(2-isopropyl-4-pyrimidinyl)methyl]-4-phenyldecahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.607481
• LogD (pH = 7.4): 3.3755972
• Log P: 4.038825
• Molar Refractivity: 108.9531 cm^3
• Polarizability: 42.69447 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -2.9
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4