1-{5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase ID: 826265
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: N1(C(=O)c2cc(n[nH]2)C(=O)C)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C21H24N4O3/c1-12(26)17-10-18(23-22-17)21(28)25-11-16(14-3-2-4-15(27)9-14)20-19(25)13-5-7-24(20)8-6-13/h2-4,9-10,13,16,19-20,27H,5-8,11H2,1H3,(H,22,23)/t16-,19+,20+/m0/s1
• InChIKey: YMNHILUTXYYBJB-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.935658
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5597828
• LogD (pH = 7.4): 0.7298812
• Log P: 0.6283945
• Molar Refractivity: 105.5547 cm^3
• Polarizability: 39.855278 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.35
• LOG S: -2.4
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3