4-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 700996
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C18H26N4O3/c1-12-10-14(16(24)20-13(12)2)17(25)22-9-8-21(3)18(11-22)5-4-15(23)19-7-6-18/h10H,4-9,11H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: MXXUCMMMCZPIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0028515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6452332
• LogD (pH = 7.4): -1.8803269
• Log P: -1.1705706
• Molar Refractivity: 96.6005 cm^3
• Polarizability: 36.392532 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.1
• LOG S: -2.1
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 1