3-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 864897
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1c([nH]nc1)c1ccc(C(=O)N2CCC3(CC2)CCC(=O)NCC3)cc1
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)c1ccc(cc1)c1[nH]ncn1
• InChI: InChI=1S/C19H23N5O2/c25-16-5-6-19(7-10-20-16)8-11-24(12-9-19)18(26)15-3-1-14(2-4-15)17-21-13-22-23-17/h1-4,13H,5-12H2,(H,20,25)(H,21,22,23)
• InChIKey: BBQAGDFKNZTRHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-[4-(2H-1,2,4-triazol-3-yl)benzoyl]-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.247872
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86233693
• LogD (pH = 7.4): 0.8070584
• Log P: 0.8632013
• Molar Refractivity: 109.9133 cm^3
• Polarizability: 37.53006 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.53
• LOG S: -2.63
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 2