(2R,3S,6R)-3-(2-methoxyphenyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 721743
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)CCc1c[nH]nc1)C1CCN2CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CCc1c[nH]nc1
• InChI: InChI=1S/C21H28N4O/c1-26-19-5-3-2-4-17(19)18-14-25(9-6-15-12-22-23-13-15)20-16-7-10-24(11-8-16)21(18)20/h2-5,12-13,16,18,20-21H,6-11,14H2,1H3,(H,22,23)/t18-,20-,21-/m1/s1
• InChIKey: OXEQPHZUWJOAAF-HMXCVIKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(2-methoxyphenyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(2-methoxyphenyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(2-methoxyphenyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4176726
• LogD (pH = 7.4): -0.34168383
• Log P: 2.286795
• Molar Refractivity: 104.5546 cm^3
• Polarizability: 40.220726 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -2.59
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5