2-[3-oxo-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-4-carboxamide

• ChemBase ID: 393996
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(C(=O)N)ccn1)CC2)CCc1ccccc1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c24-22(29)19-7-12-25-20(16-19)26-14-10-23(11-15-26)9-6-21(28)27(17-23)13-8-18-4-2-1-3-5-18/h1-5,7,12,16H,6,8-11,13-15,17H2,(H2,24,29)
• InChIKey: XEDLBFAYBLVNNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-[3-oxo-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-4-carboxamide
• Synonyms: 2-[3-oxo-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undec-9-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.85633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1390018
• LogD (pH = 7.4): 2.205471
• Log P: 2.2063928
• Molar Refractivity: 114.2513 cm^3
• Polarizability: 43.004498 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -4.13
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 5