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

• ChemBase ID: 556675
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(c(C(=O)N)cccn1)N1CCC2(CN(C(=O)CC2)CC(O)C)CC1
• Canonical SMILES: CC(CN1CC2(CCN(CC2)c2ncccc2C(=O)N)CCC1=O)O
• InChI: InChI=1S/C18H26N4O3/c1-13(23)11-22-12-18(5-4-15(22)24)6-9-21(10-7-18)17-14(16(19)25)3-2-8-20-17/h2-3,8,13,23H,4-7,9-12H2,1H3,(H2,19,25)
• InChIKey: DMNZZQHCVNYAKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.735472
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23009807
• LogD (pH = 7.4): -0.08254599
• Log P: -0.08026857
• Molar Refractivity: 95.5948 cm^3
• Polarizability: 35.91479 Å^3
• Polar Surface Area: 99.76 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: -0.17
• LOG S: -2.89
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 4