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

• ChemBase ID: 830565
• 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)c1cc(O)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C23H26N2O3/c1-28-19-7-3-4-16(13-19)20-14-25(23(27)17-5-2-6-18(26)12-17)21-15-8-10-24(11-9-15)22(20)21/h2-7,12-13,15,20-22,26H,8-11,14H2,1H3/t20-,21-,22-/m1/s1
• InChIKey: NOTLYBYYZZRYTD-YPAWHYETSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.868668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3647232
• LogD (pH = 7.4): 2.10127
• Log P: 2.4266713
• Molar Refractivity: 108.4222 cm^3
• Polarizability: 41.78735 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: 2.53
• LOG S: -3.54
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3