(4S,4aS,8aS)-1-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-4-phenyl-decahydroquinolin-4-ol

• ChemBase ID: 557236
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O[C@]1(CCN([C@@H]2[C@@H]1CCCC2)Cc1c[nH]nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C26H29N3O3/c30-26(20-6-2-1-3-7-20)12-13-29(22-9-5-4-8-21(22)26)16-19-15-27-28-25(19)18-10-11-23-24(14-18)32-17-31-23/h1-3,6-7,10-11,14-15,21-22,30H,4-5,8-9,12-13,16-17H2,(H,27,28)/t21-,22-,26+/m0/s1
• InChIKey: BCRBIMCWXKFKTH-AOJNWGRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-1-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-4-phenyl-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-1-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-4-phenyl-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-1-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-4-phenyldecahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.709624
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.86985844
• LogD (pH = 7.4): 2.196047
• Log P: 4.2407007
• Molar Refractivity: 123.2037 cm^3
• Polarizability: 49.249496 Å^3
• Polar Surface Area: 70.61 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 4.34
• LOG S: -3.2
• Polar Surface Area: 70.61 Å^2