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

• ChemBase ID: 389601
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)c1occc1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H24N2O3/c1-25-16-5-2-4-15(12-16)17-13-23(21(24)18-6-3-11-26-18)19-14-7-9-22(10-8-14)20(17)19/h2-6,11-12,14,17,19-20H,7-10,13H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: VOLSJIVPDHGZLH-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.019834993
• LogD (pH = 7.4): 1.6696227
• Log P: 2.110792
• Molar Refractivity: 98.8322 cm^3
• Polarizability: 38.059162 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: 2.85
• LOG S: -4.2
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3