(2R,3R,6R)-5-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 847341
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1c2c(non2)ccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C23H26N4O2/c1-28-18-7-5-15(6-8-18)19-14-27(22-16-9-11-26(12-10-16)23(19)22)13-17-3-2-4-20-21(17)25-29-24-20/h2-8,16,19,22-23H,9-14H2,1H3/t19-,22+,23+/m0/s1
• InChIKey: AMZFKGKPUGRILJ-WWPVKYPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7386662
• LogD (pH = 7.4): 0.34633747
• Log P: 3.0439725
• Molar Refractivity: 112.189 cm^3
• Polarizability: 44.291447 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.06
• LOG S: -3.65
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 4