5-methyl-1'-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 773595
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1noc3c1CCCC3)nc[nH]2
• InChI: InChI=1S/C19H25N5O2/c1-23-9-6-14-17(21-12-20-14)19(23)7-10-24(11-8-19)18(25)16-13-4-2-3-5-15(13)26-22-16/h12H,2-11H2,1H3,(H,20,21)
• InChIKey: AJEQTHZLFVCCPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1'-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-methyl-1'-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-methyl-1'-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7217821
• LogD (pH = 7.4): 0.6266345
• Log P: 0.91159827
• Molar Refractivity: 99.3471 cm^3
• Polarizability: 36.801388 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -3.22
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 1