2-(2-chloro-4-{[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}phenoxy)acetamide

• ChemBase ID: 524930
• Molecular Formular: C17H23ClN2O4
• Molecular Mass: 354.82852
• Monoisotopic Mass: 354.13463491
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(Cc1cc(c(OCC(=O)N)cc1)Cl)CC2
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C17H23ClN2O4/c18-12-7-11(1-2-13(12)24-10-16(19)23)9-20-5-3-17(4-6-20)14(21)8-15(17)22/h1-2,7,14-15,21-22H,3-6,8-10H2,(H2,19,23)/t14-,15+
• InChIKey: ZQAIKMXIFFCVSW-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-{[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}phenoxy)acetamide
• IUPAC Traditional name: 2-(2-chloro-4-{[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}phenoxy)acetamide
• Synonyms: 2-(2-chloro-4-{[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]methyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.086029
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0871243
• LogD (pH = 7.4): -0.4449409
• Log P: -0.08408434
• Molar Refractivity: 90.7274 cm^3
• Polarizability: 35.7218 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.27
• LOG S: -2.87
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 5