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

• ChemBase ID: 351683
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: c1(nn[nH]n1)c1ccc(CN2CC3(N(CC2)C)CCN(C(=O)CC3)CC)cc1
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cc1)c1nn[nH]n1
• InChI: InChI=1S/C20H29N7O/c1-3-27-11-10-20(9-8-18(27)28)15-26(13-12-25(20)2)14-16-4-6-17(7-5-16)19-21-23-24-22-19/h4-7H,3,8-15H2,1-2H3,(H,21,22,23,24)
• InChIKey: WBQZTKAUMXWMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5966997
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6912636
• LogD (pH = 7.4): -0.1779193
• Log P: 0.07138311
• Molar Refractivity: 122.3724 cm^3
• Polarizability: 42.398563 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.24
• LOG S: -3.06
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4