(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 680285
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: N1(C(=O)c2ncoc2CC)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: CCc1ocnc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25N3O4/c1-2-16-19(23-11-27-16)22(26)25-10-15(14-3-4-17-18(9-14)29-12-28-17)21-20(25)13-5-7-24(21)8-6-13/h3-4,9,11,13,15,20-21H,2,5-8,10,12H2,1H3/t15-,20+,21+/m0/s1
• InChIKey: IFVYJNFCYUXKQG-IWMITWMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.1041148
• LogD (pH = 7.4): 1.5307012
• Log P: 1.8812755
• Molar Refractivity: 105.7561 cm^3
• Polarizability: 40.765305 Å^3
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.72
• LOG S: -3.55
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 3