8-(6-aminopyridine-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 694524
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cnc(cc1)N)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(nc1)N)C
• InChI: InChI=1S/C18H26N4O3/c1-3-4-13(2)22-12-18(25-17(22)24)7-9-21(10-8-18)16(23)14-5-6-15(19)20-11-14/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H2,19,20)
• InChIKey: DIGBFWLXHVHFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-aminopyridine-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(6-aminopyridine-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[(6-aminopyridin-3-yl)carbonyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99993265
• LogD (pH = 7.4): 1.1818639
• Log P: 1.1848068
• Molar Refractivity: 95.3457 cm^3
• Polarizability: 35.984238 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -3.32
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 4