1-methyl-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 321476
• Molecular Formular: C15H25N7O2
• Molecular Mass: 335.4047
• Monoisotopic Mass: 335.20697308
• SMILES: n1nn(c(n1)C)CCC(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C15H25N7O2/c1-12-17-18-19-22(12)8-4-14(24)21-10-9-20(2)15(11-21)5-3-13(23)16-7-6-15/h3-11H2,1-2H3,(H,16,23)
• InChIKey: XGZNRKYBBBSVJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1-methyl-4-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.344579
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.5002418
• LogD (pH = 7.4): -2.7356622
• Log P: -2.0293372
• Molar Refractivity: 101.1391 cm^3
• Polarizability: 33.6675 Å^3
• Polar Surface Area: 96.25 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: -1.85
• LOG S: -1.38
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 3