2-[9-oxo-8-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 571868
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC2(CN(C(=O)CC2)C(C)C)CCC1
• Canonical SMILES: CC(N1CC2(CCCN(C2)c2nc3CCCc3cc2C(=O)N)CCC1=O)C
• InChI: InChI=1S/C21H30N4O2/c1-14(2)25-13-21(9-7-18(25)26)8-4-10-24(12-21)20-16(19(22)27)11-15-5-3-6-17(15)23-20/h11,14H,3-10,12-13H2,1-2H3,(H2,22,27)
• InChIKey: OVBMBAYLHXRAKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-oxo-8-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-{8-isopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-(8-isopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.394188
• LogD (pH = 7.4): 1.9870955
• Log P: 2.0041504
• Molar Refractivity: 106.3545 cm^3
• Polarizability: 39.905304 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -3.77
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3