8-(6-aminopyridine-3-carbonyl)-2-butyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 828865
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(C(=O)c2cnc(cc2)N)CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2ccc(nc2)N)CCC1=O
• InChI: InChI=1S/C19H28N4O2/c1-2-3-10-22-13-19(9-7-17(22)24)8-4-11-23(14-19)18(25)15-5-6-16(20)21-12-15/h5-6,12H,2-4,7-11,13-14H2,1H3,(H2,20,21)
• InChIKey: FNFYRPCIGBFLFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-aminopyridine-3-carbonyl)-2-butyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(6-aminopyridine-3-carbonyl)-2-butyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(6-amino-3-pyridinyl)carbonyl]-2-butyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9986155
• LogD (pH = 7.4): 1.180505
• Log P: 1.1834472
• Molar Refractivity: 98.6685 cm^3
• Polarizability: 37.10475 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.6
• LOG S: -3.08
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4