3-[(2R,3R,6R)-5-(5-methoxyfuran-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 840607
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C21H24N2O4/c1-26-18-6-5-17(27-18)21(25)23-12-16(14-3-2-4-15(24)11-14)20-19(23)13-7-9-22(20)10-8-13/h2-6,11,13,16,19-20,24H,7-10,12H2,1H3/t16-,19+,20+/m0/s1
• InChIKey: XUBKMBDJCIHPRB-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-5-(5-methoxyfuran-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC Traditional name: 3-[(2R,3R,6R)-5-(5-methoxyfuran-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• Synonyms: 3-[(3R*,3aR*,7aR*)-1-(5-methoxy-2-furoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -3.8
• Polar Surface Area: 66.15 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.45352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24160457
• LogD (pH = 7.4): 1.4464781
• Log P: 1.7455028
• Molar Refractivity: 100.0664 cm^3
• Polarizability: 38.68431 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 3