N-(2-{3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}ethyl)pyridine-3-carboxamide

• ChemBase ID: 850070
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)CCNC(=O)c1cnccc1
• Canonical SMILES: O=C1CCC2(CN1CCNC(=O)c1cccnc1)CCNCC2
• InChI: InChI=1S/C17H24N4O2/c22-15-3-4-17(5-8-18-9-6-17)13-21(15)11-10-20-16(23)14-2-1-7-19-12-14/h1-2,7,12,18H,3-6,8-11,13H2,(H,20,23)
• InChIKey: MSLREABLEGMAQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}ethyl)pyridine-3-carboxamide
• Synonyms: N-[2-(3-oxo-2,9-diazaspiro[5.5]undec-2-yl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.829785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8750746
• LogD (pH = 7.4): -3.1826632
• Log P: -0.64997035
• Molar Refractivity: 87.7627 cm^3
• Polarizability: 33.809723 Å^3
• Polar Surface Area: 74.33 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: 0.22
• LOG S: -3.0
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4