(2R,3R,6R)-3-(4-methoxyphenyl)-5-(pyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 645055
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)c1ncccn1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncccn1
• InChI: InChI=1S/C20H24N4O/c1-25-16-5-3-14(4-6-16)17-13-24(20-21-9-2-10-22-20)18-15-7-11-23(12-8-15)19(17)18/h2-6,9-10,15,17-19H,7-8,11-13H2,1H3/t17-,18+,19+/m0/s1
• InChIKey: QAWRSVZCKNKUCS-IPMKNSEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(pyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(pyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-pyrimidin-2-yloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.33511308
• LogD (pH = 7.4): 1.3971442
• Log P: 2.6158724
• Molar Refractivity: 98.6084 cm^3
• Polarizability: 37.62474 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -3.63
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3