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

• ChemBase ID: 858863
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: N1(C(=O)c2n[nH]c3c2cccc3)[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)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N4O2/c28-16-5-3-4-15(12-16)18-13-27(21-14-8-10-26(11-9-14)22(18)21)23(29)20-17-6-1-2-7-19(17)24-25-20/h1-7,12,14,18,21-22,28H,8-11,13H2,(H,24,25)/t18-,21+,22+/m0/s1
• InChIKey: QSAGJDASQYHYHB-VLCRHTCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-5-(1H-indazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC Traditional name: 3-[(2R,3R,6R)-5-(1H-indazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• Synonyms: 3-[(3R*,3aR*,7aR*)-1-(1H-indazol-3-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.388094
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2227933
• LogD (pH = 7.4): 1.971817
• Log P: 2.4204054
• Molar Refractivity: 111.6021 cm^3
• Polarizability: 43.60088 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -2.84
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 2