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

• ChemBase ID: 708947
• Molecular Formular: C17H28N6O3
• Molecular Mass: 364.44262
• Monoisotopic Mass: 364.22228879
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCCn1nnnc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CCCn1cnnn1)C
• InChI: InChI=1S/C17H28N6O3/c1-3-5-14(2)23-12-17(26-16(23)25)7-10-21(11-8-17)15(24)6-4-9-22-13-18-19-20-22/h13-14H,3-12H2,1-2H3
• InChIKey: MZOXLVNYNQFAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.36248758
• LogD (pH = 7.4): 0.36248788
• Log P: 0.36248788
• Molar Refractivity: 108.2481 cm^3
• Polarizability: 36.606724 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.63
• LOG S: -3.25
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7