1'-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 530462
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c12n(nnn1)ccc(C(=O)N1CCC3(c4c(CC3O)cccc4)CC1)c2
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)C(=O)c1ccn3c(c1)nnn3)cccc2
• InChI: InChI=1S/C19H19N5O2/c25-16-11-13-3-1-2-4-15(13)19(16)6-9-23(10-7-19)18(26)14-5-8-24-17(12-14)20-21-22-24/h1-5,8,12,16,25H,6-7,9-11H2
• InChIKey: JBJNHGMCBOITTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: 1'-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: 1'-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484296
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4910456
• LogD (pH = 7.4): 1.4910457
• Log P: 1.4910457
• Molar Refractivity: 109.0378 cm^3
• Polarizability: 35.96024 Å^3
• Polar Surface Area: 83.62 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: 0.43
• LOG S: -2.12
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 1