3-[(2R,3R,6R)-5-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 822151
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(C(=O)c2cc(n[nH]2)C(C)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(C)C
• InChI: InChI=1S/C22H28N4O2/c1-13(2)18-11-19(24-23-18)22(28)26-12-17(15-4-3-5-16(27)10-15)21-20(26)14-6-8-25(21)9-7-14/h3-5,10-11,13-14,17,20-21,27H,6-9,12H2,1-2H3,(H,23,24)/t17-,20+,21+/m0/s1
• InChIKey: PRNUFWNWRBBBRK-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.273025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17306313
• LogD (pH = 7.4): 1.9098347
• Log P: 2.2674232
• Molar Refractivity: 109.3168 cm^3
• Polarizability: 41.53311 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -2.65
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3