(4S,4aS,8aR)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase ID: 863866
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@](CC2)(c2ccccc2)O)CCCC3)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1)C
• InChI: InChI=1S/C23H31N3O2/c1-3-14-25-16-19(17(2)24-25)22(27)26-15-13-23(28,18-9-5-4-6-10-18)20-11-7-8-12-21(20)26/h4-6,9-10,16,20-21,28H,3,7-8,11-15H2,1-2H3/t20-,21+,23+/m0/s1
• InChIKey: CTQUZIGFMYPIAD-QZNHQXDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aR)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aR)-1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-phenyl-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aR*)-1-[(3-methyl-1-propyl-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): 3.0752301
• LogD (pH = 7.4): 3.0753622
• Log P: 3.0753639
• Molar Refractivity: 122.0818 cm^3
• Polarizability: 42.504364 Å^3
• Polar Surface Area: 58.36 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: 3.21
• LOG S: -4.72
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4