(1R,3s,6r,8S)-4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 493054
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C23H30N2O3/c1-14-20(13-25-12-17-7-15-6-16(8-17)10-19(25)9-15)24-23(28-14)18-4-5-21(26-2)22(11-18)27-3/h4-5,11,15-17,19H,6-10,12-13H2,1-3H3/t15-,16+,17+,19-
• InChIKey: JXXQJIMCNVSOLQ-DQMAVYJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: (1R,3s,6r,8S)-4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3s,6r,8S*)-4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3440228
• LogD (pH = 7.4): 1.8100097
• Log P: 3.6480176
• Molar Refractivity: 119.0148 cm^3
• Polarizability: 42.97773 Å^3
• Polar Surface Area: 47.73 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: 4.08
• LOG S: -4.47
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3