2-(2-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 382668
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1([C@H]2CN(Cc3c(OCC(=O)O)cccc3)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H28N2O3/c23-20(24)14-25-19-4-2-1-3-17(19)12-21-9-16-7-8-18(13-21)22(11-16)10-15-5-6-15/h1-4,15-16,18H,5-14H2,(H,23,24)/t16-,18+/m0/s1
• InChIKey: SWOWRJNQTGSCGY-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 2-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxyacetic acid
• Synonyms: (2-{[(1S*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2619884
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2278802
• LogD (pH = 7.4): -0.3420638
• Log P: -0.32927683
• Molar Refractivity: 96.962 cm^3
• Polarizability: 38.159233 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -5.58
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7