7-methyl-2-{2-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 497641
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)COc2cc(n3nnnc3)ccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)COc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H22N6O3/c1-22-8-3-6-18(17(22)26)7-9-23(12-18)16(25)11-27-15-5-2-4-14(10-15)24-13-19-20-21-24/h2,4-5,10,13H,3,6-9,11-12H2,1H3
• InChIKey: PYDHJCZPEPGICC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-{2-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-methyl-2-{2-[3-(1,2,3,4-tetrazol-1-yl)phenoxy]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-methyl-2-{[3-(1H-tetrazol-1-yl)phenoxy]acetyl}-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.576668
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.07669953
• LogD (pH = 7.4): -0.07669925
• Log P: -0.07669924
• Molar Refractivity: 99.7692 cm^3
• Polarizability: 37.604843 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.01
• LOG S: -3.22
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 4