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

• ChemBase ID: 369425
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: N1(C(=O)c2c(c(O)ccc2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C24H28N2O3/c1-15-19(7-4-8-21(15)27)24(28)26-14-20(17-5-3-6-18(13-17)29-2)23-22(26)16-9-11-25(23)12-10-16/h3-8,13,16,20,22-23,27H,9-12,14H2,1-2H3/t20-,22+,23+/m0/s1
• InChIKey: WELAUSWONYDXQF-MDNUFGMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.295455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8647476
• LogD (pH = 7.4): 2.613567
• Log P: 3.0425293
• Molar Refractivity: 113.4634 cm^3
• Polarizability: 43.553776 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: 2.99
• LOG S: -4.04
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3