3-[(2R,3R,6R)-5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 645839
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C23H32N4O/c1-23(2,3)20-12-17(24-25-20)13-27-14-19(16-5-4-6-18(28)11-16)22-21(27)15-7-9-26(22)10-8-15/h4-6,11-12,15,19,21-22,28H,7-10,13-14H2,1-3H3,(H,24,25)/t19-,21+,22+/m0/s1
• InChIKey: XSKIEFXGZVIQOW-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0539465
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1647466
• LogD (pH = 7.4): 1.8694087
• Log P: 3.0937922
• Molar Refractivity: 113.3385 cm^3
• Polarizability: 43.82984 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.73
• LOG S: -2.72
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4