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

• ChemBase ID: 860478
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1ncoc1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)c1cocn1
• InChI: InChI=1S/C20H21N3O4/c24-20(15-9-25-10-21-15)23-8-14(13-1-2-16-17(7-13)27-11-26-16)19-18(23)12-3-5-22(19)6-4-12/h1-2,7,9-10,12,14,18-19H,3-6,8,11H2/t14-,18-,19-/m1/s1
• InChIKey: CWTWIILPFGEPSM-NIKGAXFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(1,3-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(1,3-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(1,3-benzodioxol-5-yl)-5-(1,3-oxazol-4-ylcarbonyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.81105644
• LogD (pH = 7.4): 0.8172788
• Log P: 1.1591918
• Molar Refractivity: 96.0824 cm^3
• Polarizability: 37.171677 Å^3
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.73
• LOG S: -2.5
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 2