(4S,4aS,8aS)-1-(furan-3-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase ID: 556525
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: N1(C(=O)c2cocc2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)c1cocc1
• InChI: InChI=1S/C20H23NO3/c22-19(15-10-13-24-14-15)21-12-11-20(23,16-6-2-1-3-7-16)17-8-4-5-9-18(17)21/h1-3,6-7,10,13-14,17-18,23H,4-5,8-9,11-12H2/t17-,18-,20+/m0/s1
• InChIKey: MASGACJZFSACJK-CMKODMSKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-1-(furan-3-carbonyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-1-(furan-3-carbonyl)-4-phenyl-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-1-(3-furoyl)-4-phenyldecahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789196
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7770488
• LogD (pH = 7.4): 2.7770488
• Log P: 2.7770488
• Molar Refractivity: 91.8277 cm^3
• Polarizability: 35.354298 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -4.24
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 2