4-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-amine

• ChemBase ID: 726950
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)c1cc(ncc1)N
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C22H26N4O2/c1-28-17-4-2-3-15(11-17)18-13-26(22(27)16-5-8-24-19(23)12-16)20-14-6-9-25(10-7-14)21(18)20/h2-5,8,11-12,14,18,20-21H,6-7,9-10,13H2,1H3,(H2,23,24)/t18-,20-,21-/m1/s1
• InChIKey: YFQSDYSCZUCDPH-HMXCVIKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.86571544
• LogD (pH = 7.4): 0.9736817
• Log P: 1.5984045
• Molar Refractivity: 109.2983 cm^3
• Polarizability: 41.427597 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -3.51
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3