3-[(2R,3R,6R)-5-(pyridin-4-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 398752
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1ccncc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O/c25-18-3-1-2-17(12-18)19-14-24(13-15-4-8-22-9-5-15)20-16-6-10-23(11-7-16)21(19)20/h1-5,8-9,12,16,19-21,25H,6-7,10-11,13-14H2/t19-,20+,21+/m0/s1
• InChIKey: NJUVXAPEJJOSJV-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.228418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2885249
• LogD (pH = 7.4): 0.030845135
• Log P: 1.8447194
• Molar Refractivity: 99.473 cm^3
• Polarizability: 38.84421 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: 0.004
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3