(4S,4aS,8aR)-1-(2-cyclopropyl-1,3-benzoxazole-6-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase ID: 315147
• Molecular Formular: C26H28N2O3
• Molecular Mass: 416.51212
• Monoisotopic Mass: 416.20999277
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C2CC2)[C@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1)c1ccc2c(c1)oc(n2)C1CC1
• InChI: InChI=1S/C26H28N2O3/c29-25(18-12-13-21-23(16-18)31-24(27-21)17-10-11-17)28-15-14-26(30,19-6-2-1-3-7-19)20-8-4-5-9-22(20)28/h1-3,6-7,12-13,16-17,20,22,30H,4-5,8-11,14-15H2/t20-,22+,26+/m0/s1
• InChIKey: CYMSHFWQUWAYLI-UNIVCBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aR)-1-(2-cyclopropyl-1,3-benzoxazole-6-carbonyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aR)-1-(2-cyclopropyl-1,3-benzoxazole-6-carbonyl)-4-phenyl-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aR*)-1-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbonyl]-4-phenyldecahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8862805
• LogD (pH = 7.4): 3.8862836
• Log P: 3.8862839
• Molar Refractivity: 117.8193 cm^3
• Polarizability: 46.703968 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.91
• LOG S: -6.58
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 3