2-[2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 772928
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)c2c(cc(n3nnnc3)cc2)O)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(cc1O)n1cnnn1)C
• InChI: InChI=1S/C19H24N6O3/c1-13(2)24-8-3-6-19(18(24)28)7-9-23(11-19)17(27)15-5-4-14(10-16(15)26)25-12-20-21-22-25/h4-5,10,12-13,26H,3,6-9,11H2,1-2H3
• InChIKey: ZTFCXPSLYSYDJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[2-hydroxy-4-(1,2,3,4-tetrazol-1-yl)benzoyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[2-hydroxy-4-(1H-tetrazol-1-yl)benzoyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9996943
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3790267
• LogD (pH = 7.4): 1.2838109
• Log P: 1.3803893
• Molar Refractivity: 105.6259 cm^3
• Polarizability: 39.160103 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.26
• LOG S: -2.96
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 3