8-{2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 340454
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C17H21N3O4/c21-14-12(9-11-3-1-4-13(11)19-14)15(22)20-7-2-5-17(6-8-20)10-18-16(23)24-17/h9H,1-8,10H2,(H,18,23)(H,19,21)
• InChIKey: DPKQVSLJJCMXSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-{2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[(2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridin-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.957671
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33233526
• LogD (pH = 7.4): -0.33243957
• Log P: -0.33233303
• Molar Refractivity: 87.5725 cm^3
• Polarizability: 33.039646 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.02
• LOG S: -2.91
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 1