2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]ethan-1-one

• ChemBase ID: 618123
• Molecular Formular: C20H24ClNO4
• Molecular Mass: 377.86186
• Monoisotopic Mass: 377.13938593
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)Cc1c3c(oc1)cc(c(c3)Cl)C)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1coc2c1cc(Cl)c(c2)C)O
• InChI: InChI=1S/C20H24ClNO4/c1-12-7-16-14(9-15(12)21)13(11-26-16)8-19(24)22-5-3-20(4-6-22)17(23)10-18(20)25-2/h7,9,11,17-18,23H,3-6,8,10H2,1-2H3/t17-,18+/m1/s1
• InChIKey: LBFZOTWKFHEOHX-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]ethanone
• Synonyms: (1R*,3S*)-7-[(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0549786
• LogD (pH = 7.4): 2.0549786
• Log P: 2.0549786
• Molar Refractivity: 99.3714 cm^3
• Polarizability: 39.663776 Å^3
• Polar Surface Area: 62.91 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: 2.72
• LOG S: -4.28
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 3