3-{[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}benzonitrile

• ChemBase ID: 611991
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)Cc1cc(C#N)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C24H27N3O/c1-28-21-7-3-6-20(13-21)22-16-27(15-18-5-2-4-17(12-18)14-25)23-19-8-10-26(11-9-19)24(22)23/h2-7,12-13,19,22-24H,8-11,15-16H2,1H3/t22-,23-,24-/m1/s1
• InChIKey: MDJRYANARFVZMD-WXFUMESZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}benzonitrile
• IUPAC Traditional name: 3-{[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}benzonitrile
• Synonyms: 3-{[(2R*,3S*,6R*)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]methyl}benzonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 3.03
• LOG S: -3.77
• Polar Surface Area: 39.5 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.05251374
• LogD (pH = 7.4): 1.3142269
• Log P: 3.550046
• Molar Refractivity: 111.8338 cm^3
• Polarizability: 43.496784 Å^3
• Polar Surface Area: 39.5 Å^2
• Rotatable Bonds: 4