(1R,3S)-7-[2-hydroxy-3,5-bis(propan-2-yl)benzoyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 480343
• Molecular Formular: C22H33NO4
• Molecular Mass: 375.50172
• Monoisotopic Mass: 375.24095854
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OC)O)CC2)c(c(cc(c1)C(C)C)C(C)C)O
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cc(cc(c1O)C(C)C)C(C)C)O
• InChI: InChI=1S/C22H33NO4/c1-13(2)15-10-16(14(3)4)20(25)17(11-15)21(26)23-8-6-22(7-9-23)18(24)12-19(22)27-5/h10-11,13-14,18-19,24-25H,6-9,12H2,1-5H3/t18-,19+/m1/s1
• InChIKey: VLBKYBHQYVXECO-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[2-hydroxy-3,5-bis(propan-2-yl)benzoyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-(2-hydroxy-3,5-diisopropylbenzoyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-(2-hydroxy-3,5-diisopropylbenzoyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.961656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6345277
• LogD (pH = 7.4): 3.6229997
• Log P: 3.6346767
• Molar Refractivity: 106.9954 cm^3
• Polarizability: 41.091896 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -3.83
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4