3-{[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}pyridin-2-amine

• ChemBase ID: 820558
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1c(nccc1)N
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccnc1N
• InChI: InChI=1S/C22H28N4O/c1-27-18-6-4-15(5-7-18)19-14-26(13-17-3-2-10-24-22(17)23)20-16-8-11-25(12-9-16)21(19)20/h2-7,10,16,19-21H,8-9,11-14H2,1H3,(H2,23,24)/t19-,20+,21+/m0/s1
• InChIKey: ZMYPMUBJZIQNFU-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R,3R,6R)-3-(4-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-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[(3R*,3aR*,7aR*)-3-(4-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): -1.4856461
• LogD (pH = 7.4): -0.06970914
• Log P: 2.241809
• Molar Refractivity: 108.9692 cm^3
• Polarizability: 41.89208 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