2-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-N-(thiophen-2-ylmethyl)acetamide

• ChemBase ID: 609495
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(CC(=O)NCc1sccc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)CC(=O)NCc1cccs1)O
• InChI: InChI=1S/C16H24N2O3S/c1-21-14-9-13(19)16(14)4-6-18(7-5-16)11-15(20)17-10-12-3-2-8-22-12/h2-3,8,13-14,19H,4-7,9-11H2,1H3,(H,17,20)/t13-,14+/m1/s1
• InChIKey: FBMUJBGACOHVLP-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-N-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-N-(thiophen-2-ylmethyl)acetamide
• Synonyms: 2-[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]-N-(2-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.172908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3800262
• LogD (pH = 7.4): 0.06442443
• Log P: 0.2492262
• Molar Refractivity: 85.9972 cm^3
• Polarizability: 33.70012 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.48
• LOG S: -1.98
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5