2-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 509017
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(CC(=O)NCCc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)CN1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C19H28N2O4/c1-25-15-5-3-2-4-14(15)6-9-20-18(24)13-21-10-7-19(8-11-21)16(22)12-17(19)23/h2-5,16-17,22-23H,6-13H2,1H3,(H,20,24)/t16-,17+
• InChIKey: QJWBUTCZPKAGDM-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• Synonyms: 2-[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.346413
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8749466
• LogD (pH = 7.4): -0.38710105
• Log P: -0.17579174
• Molar Refractivity: 95.5743 cm^3
• Polarizability: 37.471355 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.68
• LOG S: -2.32
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 6