1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase ID: 608472
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)Cc1onc(c1)C
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)Cc1onc(c1)C
• InChI: InChI=1S/C22H25N3O4/c1-13-8-16(29-23-13)10-20(26)25-11-17(15-2-3-18-19(9-15)28-12-27-18)22-21(25)14-4-6-24(22)7-5-14/h2-3,8-9,14,17,21-22H,4-7,10-12H2,1H3/t17-,21+,22+/m0/s1
• InChIKey: WXQPYRSFTJUHSA-MTNREXPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[(3-methylisoxazol-5-yl)acetyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0382864
• LogD (pH = 7.4): 0.6898374
• Log P: 1.2275321
• Molar Refractivity: 105.7074 cm^3
• Polarizability: 40.9656 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: 2.14
• LOG S: -3.91
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 3