2-methoxy-5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-ylmethyl]benzoic acid

• ChemBase ID: 429854
• Molecular Formular: C19H25NO3
• Molecular Mass: 315.4067
• Monoisotopic Mass: 315.18344367
• SMILES: N1([C@@H]2C[C@H]3C[C@H](C1)C[C@@H](C2)C3)Cc1cc(C(=O)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C19H25NO3/c1-23-18-3-2-12(9-17(18)19(21)22)10-20-11-15-5-13-4-14(6-15)8-16(20)7-13/h2-3,9,13-16H,4-8,10-11H2,1H3,(H,21,22)/t13-,14+,15+,16-
• InChIKey: DCJIQIAOTDSPOX-SYMSYNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-ylmethyl]benzoic acid
• IUPAC Traditional name: 2-methoxy-5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-ylmethyl]benzoic acid
• Synonyms: 5-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-ylmethyl]-2-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6163692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4851322
• LogD (pH = 7.4): 0.44604525
• Log P: 0.4870414
• Molar Refractivity: 89.3693 cm^3
• Polarizability: 34.763733 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.43
• LOG S: -4.43
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4