8-[3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 860160
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: n1c(nnn1CCC(=O)N1CCC2(OC(=O)NC2)CCC1)c1ccccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)CCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N6O3/c25-15(23-10-4-8-18(9-12-23)13-19-17(26)27-18)7-11-24-21-16(20-22-24)14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,19,26)
• InChIKey: NKJNFEVRPTWXOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-[3-(5-phenyl-1,2,3,4-tetrazol-2-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[3-(5-phenyl-2H-tetrazol-2-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.834786
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4085563
• LogD (pH = 7.4): 1.408555
• Log P: 1.4085565
• Molar Refractivity: 120.0502 cm^3
• Polarizability: 37.620396 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.62
• LOG S: -3.28
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 4