(1R,3S)-3-methoxy-7-[(8-methoxy-2H-chromen-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 545087
• Molecular Formular: C20H27NO4
• Molecular Mass: 345.43268
• Monoisotopic Mass: 345.19400835
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(CC1=Cc3c(OC1)c(OC)ccc3)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)CC1=Cc2c(OC1)c(OC)ccc2)O
• InChI: InChI=1S/C20H27NO4/c1-23-16-5-3-4-15-10-14(13-25-19(15)16)12-21-8-6-20(7-9-21)17(22)11-18(20)24-2/h3-5,10,17-18,22H,6-9,11-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: ITSDDMKTKQIDAT-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-methoxy-7-[(8-methoxy-2H-chromen-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-methoxy-7-[(8-methoxy-2H-chromen-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-methoxy-7-[(8-methoxy-2H-chromen-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -2.58

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.681842
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4224489
• LogD (pH = 7.4): 0.35168463
• Log P: 1.2173684
• Molar Refractivity: 97.3442 cm^3
• Polarizability: 37.948215 Å^3
• Polar Surface Area: 51.16 Å^2