2-(4-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 670303
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: N12[C@H]([C@H]3CN(C[C@H](C2)C3)Cc2ccc(OCC(=O)O)cc2)CCCC1=O
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C20H26N2O4/c23-19-3-1-2-18-16-8-15(11-22(18)19)10-21(12-16)9-14-4-6-17(7-5-14)26-13-20(24)25/h4-7,15-16,18H,1-3,8-13H2,(H,24,25)/t15?,16?,18-/m0/s1
• InChIKey: BJNWZCHNIFALLZ-HTWSVDAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-11-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 4-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-11-yl]methyl}phenoxyacetic acid
• Synonyms: (4-{[(5R,11aS)-8-oxooctahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1922023
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5217737
• LogD (pH = 7.4): -1.5297539
• Log P: -1.5208364
• Molar Refractivity: 96.7967 cm^3
• Polarizability: 37.86174 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -2.5
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5