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

• ChemBase ID: 690237
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)Cc1c(nccc1)N
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccnc1N
• InChI: InChI=1S/C22H28N4O/c1-27-18-6-2-4-16(12-18)19-14-26(13-17-5-3-9-24-22(17)23)20-15-7-10-25(11-8-15)21(19)20/h2-6,9,12,15,19-21H,7-8,10-11,13-14H2,1H3,(H2,23,24)/t19-,20-,21-/m1/s1
• InChIKey: OADCKFHCIQWXTD-NJDAHSKKSA-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}pyridin-2-amine
• IUPAC Traditional name: 3-{[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[(2R*,3S*,6R*)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]methyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3849006
• LogD (pH = 7.4): 0.123390935
• Log P: 2.241809
• Molar Refractivity: 108.9692 cm^3
• Polarizability: 41.89269 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