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

• ChemBase ID: 314880
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)c2nc3CCCc3cc2C(=O)O)CCC1=O
• InChI: InChI=1S/C21H29N3O4/c25-11-3-10-23-13-21(8-6-18(23)26)7-2-9-24(14-21)19-16(20(27)28)12-15-4-1-5-17(15)22-19/h12,25H,1-11,13-14H2,(H,27,28)
• InChIKey: HYKXXNWUUPUAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• Synonyms: 2-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6676457
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7282932
• LogD (pH = 7.4): -1.067276
• Log P: -0.72288966
• Molar Refractivity: 106.5226 cm^3
• Polarizability: 40.056503 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.16
• LOG S: -3.02
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 5