2-[3-oxo-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxamide

• ChemBase ID: 514369
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c1(c(C(=O)N)cccn1)N1CCC2(CN(C(=O)C2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)c1ncccc1C(=O)N
• InChI: InChI=1S/C23H28N4O2/c24-21(29)19-9-4-12-25-22(19)26-14-10-23(11-15-26)16-20(28)27(17-23)13-5-8-18-6-2-1-3-7-18/h1-4,6-7,9,12H,5,8,10-11,13-17H2,(H2,24,29)
• InChIKey: PXSRLHLLBDBVAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[3-oxo-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxamide
• Synonyms: 2-[3-oxo-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]dec-8-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0565643
• LogD (pH = 7.4): 2.2041154
• Log P: 2.2063928
• Molar Refractivity: 114.2513 cm^3
• Polarizability: 43.0062 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -4.1
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 6