8-(2-ethoxypyridine-3-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 862857
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCCOC)CCC1)c1c(nccc1)OCC
• Canonical SMILES: COCCCN1CC2(CCCN(C2)C(=O)c2cccnc2OCC)CCC1=O
• InChI: InChI=1S/C21H31N3O4/c1-3-28-19-17(7-4-11-22-19)20(26)24-12-5-9-21(16-24)10-8-18(25)23(15-21)13-6-14-27-2/h4,7,11H,3,5-6,8-10,12-16H2,1-2H3
• InChIKey: UZCHLMJSGYFGHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-ethoxypyridine-3-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2-ethoxypyridine-3-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(2-ethoxy-3-pyridinyl)carbonyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9005355
• LogD (pH = 7.4): 0.9005943
• Log P: 0.90059507
• Molar Refractivity: 107.2152 cm^3
• Polarizability: 41.044186 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.31
• LOG S: -3.16
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7