2-cyclopentyl-8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 525746
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1c[nH]c(=O)cc1)CCC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C20H27N3O3/c24-17-7-6-15(12-21-17)19(26)22-11-3-9-20(13-22)10-8-18(25)23(14-20)16-4-1-2-5-16/h6-7,12,16H,1-5,8-11,13-14H2,(H,21,24)
• InChIKey: KAFCMYYMMCFYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopentyl-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopentyl-8-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48747212
• LogD (pH = 7.4): 0.48722795
• Log P: 0.48747796
• Molar Refractivity: 99.0814 cm^3
• Polarizability: 37.8146 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.35
• LOG S: -3.42
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2