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

• ChemBase ID: 730746
• 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)Cc1c(C#N)cccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccccc1C#N
• InChI: InChI=1S/C24H27N3O/c1-28-21-8-4-7-18(13-21)22-16-27(15-20-6-3-2-5-19(20)14-25)23-17-9-11-26(12-10-17)24(22)23/h2-8,13,17,22-24H,9-12,15-16H2,1H3/t22-,23-,24-/m1/s1
• InChIKey: WSWGEUBYCNJCQH-WXFUMESZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.16169263
• LogD (pH = 7.4): 1.8015841
• Log P: 3.550046
• Molar Refractivity: 111.8338 cm^3
• Polarizability: 43.497116 Å^3
• Polar Surface Area: 39.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

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