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

• ChemBase ID: 440733
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(C(=O)c2c(oc(c2)C)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C23H28N2O3/c1-14-12-19(15(2)28-14)23(26)25-13-20(16-4-6-18(27-3)7-5-16)22-21(25)17-8-10-24(22)11-9-17/h4-7,12,17,20-22H,8-11,13H2,1-3H3/t20-,21+,22+/m0/s1
• InChIKey: YCOHYSVWFRRJNL-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-(2,5-dimethyl-3-furoyl)-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1457034
• LogD (pH = 7.4): 1.9070512
• Log P: 2.5899136
• Molar Refractivity: 109.2541 cm^3
• Polarizability: 41.585163 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.6
• LOG S: -5.05
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3