3-(2-phenoxyethyl)-8-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 423471
• Molecular Formular: C19H26N6O3
• Molecular Mass: 386.44814
• Monoisotopic Mass: 386.20663872
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)CCCn1nnnc1)CCOc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)CCCn1cnnn1
• InChI: InChI=1S/C19H26N6O3/c26-18-24(13-14-27-17-5-2-1-3-6-17)15-19(28-18)7-11-23(12-8-19)9-4-10-25-16-20-21-22-25/h1-3,5-6,16H,4,7-15H2
• InChIKey: RPWNHALAUXUGLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenoxyethyl)-8-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-(2-phenoxyethyl)-8-[3-(1,2,3,4-tetrazol-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-(2-phenoxyethyl)-8-[3-(1H-tetrazol-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.408686
• LogD (pH = 7.4): -0.746095
• Log P: 0.7006009
• Molar Refractivity: 116.2378 cm^3
• Polarizability: 39.702187 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.2
• LOG S: -2.89
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 8