8-(1H-1,2,3-benzotriazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 571423
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC3(OC(=O)NC3)CCC1)c2
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C15H17N5O3/c21-13(10-2-3-11-12(8-10)18-19-17-11)20-6-1-4-15(5-7-20)9-16-14(22)23-15/h2-3,8H,1,4-7,9H2,(H,16,22)(H,17,18,19)
• InChIKey: NFHUOKYWWKNEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-1,2,3-benzotriazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-(1H-1,2,3-benzotriazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.207193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5173648
• LogD (pH = 7.4): 0.45693362
• Log P: 0.5181966
• Molar Refractivity: 81.9443 cm^3
• Polarizability: 31.82466 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.4
• LOG S: -1.84
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 1