(1R,3s,6r,8S)-4-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 322625
• Molecular Formular: C22H25ClN2O4
• Molecular Mass: 416.8979
• Monoisotopic Mass: 416.15028497
• SMILES: c1(C(=O)N2[C@H]3C[C@@H]4C[C@@H](C2)C[C@H](C3)C4)noc(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C22H25ClN2O4/c1-27-17-2-3-21(19(23)9-17)28-12-18-10-20(24-29-18)22(26)25-11-15-5-13-4-14(6-15)8-16(25)7-13/h2-3,9-10,13-16H,4-8,11-12H2,1H3/t13-,14+,15+,16-
• InChIKey: LVEBVLRXLLDBNH-SYMSYNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: (1R,3s,6r,8S)-4-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3S*,6R*,8S*)-4-({5-[(2-chloro-4-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7558331
• LogD (pH = 7.4): 3.7558331
• Log P: 3.7558331
• Molar Refractivity: 109.2703 cm^3
• Polarizability: 41.963062 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.81
• LOG S: -5.5
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4