4'-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 528820
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CCCn1nnnc1C
• Canonical SMILES: O=C1N(CCCn2nnnc2C)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C17H23N7O/c1-13-20-21-22-24(13)12-4-11-23-15-6-3-2-5-14(15)19-17(16(23)25)7-9-18-10-8-17/h2-3,5-6,18-19H,4,7-12H2,1H3
• InChIKey: NCOFMPBMXKZVOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 4'-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 4'-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.912478
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7172596
• LogD (pH = 7.4): -2.8256035
• Log P: -0.51475406
• Molar Refractivity: 108.7395 cm^3
• Polarizability: 35.7499 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.42
• LOG S: -2.05
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4