5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-ylmethyl]-2-methoxybenzoic acid

• ChemBase ID: 757457
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C[C@H]2[C@H]([C@@H]3C[C@H]2CC3)C1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C18H23NO3/c1-22-17-5-2-11(6-14(17)18(20)21)8-19-9-15-12-3-4-13(7-12)16(15)10-19/h2,5-6,12-13,15-16H,3-4,7-10H2,1H3,(H,20,21)/t12-,13+,15-,16+
• InChIKey: OIAIFOJKMYYHSL-SDSIWUNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]-2-methoxybenzoic acid
• IUPAC Traditional name: 5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]-2-methoxybenzoic acid
• Synonyms: 5-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylmethyl]-2-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1931543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09097517
• LogD (pH = 7.4): -0.09111263
• Log P: -0.08981533
• Molar Refractivity: 84.8981 cm^3
• Polarizability: 32.923412 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: 2.87
• LOG S: -3.85
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4