(2R,3S,6R)-3-(2-methoxyphenyl)-5-(4-methyl-1,3-oxazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 492567
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)c2c(nco2)C)[C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1
• Canonical SMILES: COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ocnc1C
• InChI: InChI=1S/C21H25N3O3/c1-13-20(27-12-22-13)21(25)24-11-16(15-5-3-4-6-17(15)26-2)19-18(24)14-7-9-23(19)10-8-14/h3-6,12,14,16,18-19H,7-11H2,1-2H3/t16-,18-,19-/m1/s1
• InChIKey: HWVMYYOEXHCGIA-BHIYHBOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(2-methoxyphenyl)-5-(4-methyl-1,3-oxazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(2-methoxyphenyl)-5-(4-methyl-1,3-oxazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(2-methoxyphenyl)-5-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0089425
• LogD (pH = 7.4): 0.65291053
• Log P: 1.0438081
• Molar Refractivity: 101.6197 cm^3
• Polarizability: 38.952114 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.24
• LOG S: -2.94
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 3