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

• ChemBase ID: 357988
• Molecular Formular: C21H28N6O2
• Molecular Mass: 396.48602
• Monoisotopic Mass: 396.22737417
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCn2cncc2)CC1)c1cc(ncc1)N
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCCn1ccnc1
• InChI: InChI=1S/C21H28N6O2/c22-18-14-17(3-7-24-18)20(29)26-11-5-21(6-12-26)4-2-19(28)27(15-21)10-1-9-25-13-8-23-16-25/h3,7-8,13-14,16H,1-2,4-6,9-12,15H2,(H2,22,24)
• InChIKey: HFAHXNXWGKMZOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.98395
• LogD (pH = 7.4): -0.39992052
• Log P: -0.3294726
• Molar Refractivity: 111.7548 cm^3
• Polarizability: 41.687244 Å^3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.33
• LOG S: -3.12
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 5