(4S,4aS,8aS)-4-phenyl-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-decahydroquinolin-4-ol

• ChemBase ID: 618880
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(C(=O)c2cn(nc2)C(C)C)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)c1cnn(c1)C(C)C
• InChI: InChI=1S/C22H29N3O2/c1-16(2)25-15-17(14-23-25)21(26)24-13-12-22(27,18-8-4-3-5-9-18)19-10-6-7-11-20(19)24/h3-5,8-9,14-16,19-20,27H,6-7,10-13H2,1-2H3/t19-,20-,22+/m0/s1
• InChIKey: XPUCOJIQCGGBML-JAXLGGSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-4-phenyl-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-1-(1-isopropylpyrazole-4-carbonyl)-4-phenyl-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-phenyldecahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8380344
• LogD (pH = 7.4): 2.838046
• Log P: 2.8380466
• Molar Refractivity: 117.3851 cm^3
• Polarizability: 40.742844 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -4.07
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3