2-{2-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-ylmethyl]phenoxy}acetic acid

• ChemBase ID: 515570
• 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)Cc1c(OCC(=O)O)cccc1
• Canonical SMILES: OC(=O)COc1ccccc1CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C19H25NO3/c21-19(22)12-23-18-4-2-1-3-16(18)11-20-10-15-6-13-5-14(7-15)9-17(20)8-13/h1-4,13-15,17H,5-12H2,(H,21,22)/t13-,14+,15+,17-
• InChIKey: IMUIBFLHRDIVGZ-IUGPZWINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-ylmethyl]phenoxy}acetic acid
• IUPAC Traditional name: 2-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-ylmethyl]phenoxyacetic acid
• Synonyms: {2-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-ylmethyl]phenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.41299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30224583
• LogD (pH = 7.4): 0.30394307
• Log P: 0.30461982
• Molar Refractivity: 88.1977 cm^3
• Polarizability: 34.79079 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -6.37
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5