(1S,5R)-6-propyl-3-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 387960
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C19H23N5O2/c1-2-9-24-14-8-7-13(18(24)25)10-23(11-14)19(26)16-6-4-3-5-15(16)17-20-12-21-22-17/h3-6,12-14H,2,7-11H2,1H3,(H,20,21,22)/t13-,14+/m0/s1
• InChIKey: HFTNCRVVIAEDQE-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-propyl-3-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-propyl-3-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-propyl-3-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.823541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8250301
• LogD (pH = 7.4): 1.8094983
• Log P: 1.8252718
• Molar Refractivity: 110.0197 cm^3
• Polarizability: 37.541885 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.15
• LOG S: -3.21
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4