(2S)-2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-(propan-2-yl)pyrrolidine

• ChemBase ID: 747174
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c12c(noc2CCN(C(=O)[C@H]2N(C(C)C)CCC2)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(C)C)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O4/c1-13(2)24-8-3-4-16(24)21(25)23-9-7-17-15(11-23)20(22-28-17)14-5-6-18-19(10-14)27-12-26-18/h5-6,10,13,16H,3-4,7-9,11-12H2,1-2H3/t16-/m0/s1
• InChIKey: RQUOCAKAVKGYKA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-(propan-2-yl)pyrrolidine
• IUPAC Traditional name: (2S)-2-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-isopropylpyrrolidine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(1-isopropyl-L-prolyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5780579
• LogD (pH = 7.4): 1.190945
• Log P: 2.176215
• Molar Refractivity: 104.0252 cm^3
• Polarizability: 41.257637 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: 1.98
• LOG S: -3.69
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 3