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

• ChemBase ID: 544652
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-26-14-17-7-8-19(27-17)22(25)24-13-18(15-5-3-2-4-6-15)21-20(24)16-9-11-23(21)12-10-16/h2-8,16,18,20-21H,9-14H2,1H3/t18-,20-,21-/m1/s1
• InChIKey: ZGPWSHMTAGUVTF-HMXCVIKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.36778387
• LogD (pH = 7.4): 1.3919371
• Log P: 2.0642412
• Molar Refractivity: 103.8136 cm^3
• Polarizability: 39.910927 Å^3
• Polar Surface Area: 45.92 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: 2.68
• LOG S: -4.16
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 4