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

• ChemBase ID: 675360
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)c2c(cco2)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)c1occc1C
• InChI: InChI=1S/C22H26N2O3/c1-14-8-11-27-21(14)22(25)24-13-18(16-4-3-5-17(12-16)26-2)20-19(24)15-6-9-23(20)10-7-15/h3-5,8,11-12,15,18-20H,6-7,9-10,13H2,1-2H3/t18-,19-,20-/m1/s1
• InChIKey: YDSSBSRMOIFBGY-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(3-methylfuran-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(3-methylfuran-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(3-methoxyphenyl)-5-(3-methyl-2-furoyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4725191
• LogD (pH = 7.4): 2.1687722
• Log P: 2.6242135
• Molar Refractivity: 103.8734 cm^3
• Polarizability: 39.82171 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: 3.31
• LOG S: -4.7
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3