2-(5-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl}-1-(2H-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase ID: 650823
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n1(c(nc(n1)CC(=O)N)CCN1[C@@H]2C[C@H](C1)CC2)c1cc2c(OCO2)cc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCN1C[C@H]2C[C@@H]1CC2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N5O3/c20-17(25)9-18-21-19(5-6-23-10-12-1-2-13(23)7-12)24(22-18)14-3-4-15-16(8-14)27-11-26-15/h3-4,8,12-13H,1-2,5-7,9-11H2,(H2,20,25)/t12-,13+/m1/s1
• InChIKey: GNNNEONPJYUYGS-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl}-1-(2H-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC Traditional name: 2-(5-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl}-1-(2H-1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl)acetamide
• Synonyms: 2-[5-{2-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]ethyl}-1-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.261139
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5719359
• LogD (pH = 7.4): 0.12546714
• Log P: 1.6225276
• Molar Refractivity: 99.2727 cm^3
• Polarizability: 38.6174 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.65
• LOG S: -3.3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6