3-[(2R,3R,6R)-5-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 734974
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1cn(nc1)C(C)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C22H30N4O/c1-15(2)26-13-16(11-23-26)12-25-14-20(18-4-3-5-19(27)10-18)22-21(25)17-6-8-24(22)9-7-17/h3-5,10-11,13,15,17,20-22,27H,6-9,12,14H2,1-2H3/t20-,21+,22+/m0/s1
• InChIKey: KNUXWIIOLLYFJC-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-5-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC Traditional name: 3-[(2R,3R,6R)-5-[(1-isopropylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• Synonyms: 3-{(3R*,3aR*,7aR*)-1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.137193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.77633446
• LogD (pH = 7.4): 0.71801937
• Log P: 2.3457842
• Molar Refractivity: 119.7007 cm^3
• Polarizability: 41.98435 Å^3
• Polar Surface Area: 44.53 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: 1.77
• LOG S: -1.8
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4