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

• ChemBase ID: 819447
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCC)Cc1cc(OCC(=O)O)c(cc1)OC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(c(c1)OCC(=O)O)OC
• InChI: InChI=1S/C20H30N2O4/c1-3-8-22-12-16-4-6-17(22)13-21(11-16)10-15-5-7-18(25-2)19(9-15)26-14-20(23)24/h5,7,9,16-17H,3-4,6,8,10-14H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: RVSYXVSSBXGUNF-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1303675
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8465265
• LogD (pH = 7.4): -0.37562954
• Log P: -0.3873883
• Molar Refractivity: 100.7558 cm^3
• Polarizability: 39.569984 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.1
• LOG S: -5.71
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8