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

• ChemBase ID: 819962
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)Cc1c(nccc1)N
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccnc1N
• InChI: InChI=1S/C22H28N4O/c1-27-19-7-3-2-6-17(19)18-14-26(13-16-5-4-10-24-22(16)23)20-15-8-11-25(12-9-15)21(18)20/h2-7,10,15,18,20-21H,8-9,11-14H2,1H3,(H2,23,24)/t18-,20+,21+/m0/s1
• InChIKey: FGWRFYCQMVJMOP-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[(3R*,3aR*,7aR*)-3-(2-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3818518
• LogD (pH = 7.4): 0.13680083
• Log P: 2.241809
• Molar Refractivity: 108.9692 cm^3
• Polarizability: 41.893642 Å^3
• Polar Surface Area: 54.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -2.55
• Polar Surface Area: 54.62 Å^2
• Rotatable Bonds: 4