3-(2H-1,3-benzodioxol-5-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one

• ChemBase ID: 384840
• Molecular Formular: C19H25NO5
• Molecular Mass: 347.4055
• Monoisotopic Mass: 347.17327291
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)CCc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCc1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C19H25NO5/c1-23-17-11-16(21)19(17)6-8-20(9-7-19)18(22)5-3-13-2-4-14-15(10-13)25-12-24-14/h2,4,10,16-17,21H,3,5-9,11-12H2,1H3/t16-,17+/m1/s1
• InChIKey: WNFZRLZPTKCITH-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8461911
• LogD (pH = 7.4): 0.8461912
• Log P: 0.8461912
• Molar Refractivity: 91.0522 cm^3
• Polarizability: 35.990303 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -3.09
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4