9-(6-aminopyridine-3-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 602450
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cnc(cc1)N)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C20H26N6O2/c21-17-2-1-15(11-23-17)19(28)25-9-6-20(7-10-25)5-3-18(27)26(13-20)8-4-16-12-22-14-24-16/h1-2,11-12,14H,3-10,13H2,(H2,21,23)(H,22,24)
• InChIKey: FLRPVMOXLDNMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(6-aminopyridine-3-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(6-aminopyridine-3-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(6-aminopyridin-3-yl)carbonyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3457805
• LogD (pH = 7.4): -0.42682064
• Log P: -0.37187153
• Molar Refractivity: 106.6935 cm^3
• Polarizability: 39.85068 Å^3
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.3
• LOG S: -3.04
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 4