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

• ChemBase ID: 773591
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: c1(nn[nH]n1)c1ccc(CN2CC3(N(CC2)C)CCN(C(=O)CC3)C)cc1
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cc1)c1nn[nH]n1
• InChI: InChI=1S/C19H27N7O/c1-24-10-9-19(8-7-17(24)27)14-26(12-11-25(19)2)13-15-3-5-16(6-4-15)18-20-22-23-21-18/h3-6H,7-14H2,1-2H3,(H,20,21,22,23)
• InChIKey: GZLUBWBBDDCNJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5785627
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0681229
• LogD (pH = 7.4): -0.575671
• Log P: -0.3277372
• Molar Refractivity: 117.6238 cm^3
• Polarizability: 40.557514 Å^3
• Polar Surface Area: 81.25 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: 0.71
• LOG S: -2.5
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 3