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

• ChemBase ID: 357596
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)Cc1occc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccco1
• InChI: InChI=1S/C21H26N2O2/c1-24-17-5-2-4-16(12-17)19-14-23(13-18-6-3-11-25-18)20-15-7-9-22(10-8-15)21(19)20/h2-6,11-12,15,19-21H,7-10,13-14H2,1H3/t19-,20-,21-/m1/s1
• InChIKey: RKWREKJKZCODMA-NJDAHSKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-(2-furylmethyl)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7802313
• LogD (pH = 7.4): 0.53337795
• Log P: 2.7541964
• Molar Refractivity: 98.5031 cm^3
• Polarizability: 38.50861 Å^3
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.75
• LOG S: -3.01
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 4