2-(3-{[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 338136
• Molecular Formular: C19H27NO5
• Molecular Mass: 349.42138
• Monoisotopic Mass: 349.18892297
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(Cc1cc(OCC(=O)O)ccc1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)Cc1cccc(c1)OCC(=O)O)O
• InChI: InChI=1S/C19H27NO5/c1-18(24-2)11-16(21)19(18)6-8-20(9-7-19)12-14-4-3-5-15(10-14)25-13-17(22)23/h3-5,10,16,21H,6-9,11-13H2,1-2H3,(H,22,23)/t16-,18+/m1/s1
• InChIKey: LQCBKZLNDWSXGK-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 3-{[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]methyl}phenoxyacetic acid
• Synonyms: (3-{[(1S*,3R*)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]non-7-yl]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3926034
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6899675
• LogD (pH = 7.4): -1.7091168
• Log P: -1.6886773
• Molar Refractivity: 93.4898 cm^3
• Polarizability: 36.85684 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.99
• LOG S: -4.66
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 6