{5-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]furan-2-yl}methanol

• ChemBase ID: 578582
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H26N2O3/c1-14-2-4-15(5-3-14)18-12-24(22(26)19-7-6-17(13-25)27-19)20-16-8-10-23(11-9-16)21(18)20/h2-7,16,18,20-21,25H,8-13H2,1H3/t18-,20-,21-/m1/s1
• InChIKey: MUGPHYYBIIQPSU-HMXCVIKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]furan-2-yl}methanol
• IUPAC Traditional name: {5-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]furan-2-yl}methanol
• Synonyms: (5-{[(2R*,3S*,6R*)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.640483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.53006214
• LogD (pH = 7.4): 1.2337946
• Log P: 1.934536
• Molar Refractivity: 104.1036 cm^3
• Polarizability: 39.76203 Å^3
• Polar Surface Area: 56.92 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: 2.21
• LOG S: -3.76
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3