4-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]phenol

• ChemBase ID: 500187
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)c1ccc(cc1)O
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(cc1)O
• InChI: InChI=1S/C23H26N2O3/c1-28-19-4-2-3-17(13-19)20-14-25(23(27)16-5-7-18(26)8-6-16)21-15-9-11-24(12-10-15)22(20)21/h2-8,13,15,20-22,26H,9-12,14H2,1H3/t20-,21-,22-/m1/s1
• InChIKey: IRBBBEASIPPLAO-YPAWHYETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenol
• IUPAC Traditional name: 4-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenol
• Synonyms: 4-{[(3S*,3aR*,7aR*)-3-(3-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.573169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34787533
• LogD (pH = 7.4): 2.0678225
• Log P: 2.3518283
• Molar Refractivity: 108.4222 cm^3
• Polarizability: 41.786716 Å^3
• Polar Surface Area: 53.01 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: 2.52
• LOG S: -3.53
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3