8-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 775326
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N2CCC3(OC(=O)NC3)CCC2)cc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1ccc(cc1)c1nc[nH]n1
• InChI: InChI=1S/C17H19N5O3/c23-15(13-4-2-12(3-5-13)14-19-11-20-21-14)22-8-1-6-17(7-9-22)10-18-16(24)25-17/h2-5,11H,1,6-10H2,(H,18,24)(H,19,20,21)
• InChIKey: OYNDNNHJBLBVPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.440545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0379333
• LogD (pH = 7.4): 1.0341595
• Log P: 1.0380247
• Molar Refractivity: 102.2168 cm^3
• Polarizability: 34.582237 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.75
• LOG S: -2.33
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 2