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

• ChemBase ID: 645807
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1nc2c([nH]1)cccc2
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H26N4O/c28-17-5-3-4-16(12-17)18-13-27(22-15-8-10-26(11-9-15)23(18)22)14-21-24-19-6-1-2-7-20(19)25-21/h1-7,12,15,18,22-23,28H,8-11,13-14H2,(H,24,25)/t18-,22+,23+/m0/s1
• InChIKey: MPOLEQXDGYNHEH-CDNPAEQRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.043171
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40071946
• LogD (pH = 7.4): 1.3354278
• Log P: 2.5807884
• Molar Refractivity: 109.8674 cm^3
• Polarizability: 44.086452 Å^3
• Polar Surface Area: 55.39 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: 3.03
• LOG S: -2.93
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 3