1-(2-{2,8-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase ID: 664652
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC2(CC1)CCNCC2
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC2(C1)CCNCC2
• InChI: InChI=1S/C16H23N3O3/c1-22-13-3-2-9-18(15(13)21)11-14(20)19-10-6-16(12-19)4-7-17-8-5-16/h2-3,9,17H,4-8,10-12H2,1H3
• InChIKey: ASNFSNYAFGULHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2,8-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(2-{2,8-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-3-methoxypyridin-2-one
• Synonyms: 1-[2-(2,8-diazaspiro[4.5]dec-2-yl)-2-oxoethyl]-3-methoxypyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.286085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.98624
• LogD (pH = 7.4): -3.298832
• Log P: -0.7662393
• Molar Refractivity: 85.0017 cm^3
• Polarizability: 32.186607 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.04
• LOG S: -2.77
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 3