9-[2-(methylamino)pyridine-3-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 793378
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: C(=O)(c1c(nccc1)NC)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: CNc1ncccc1C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C16H23N3O3/c1-17-14-12(4-2-8-18-14)15(21)19-9-6-16(7-10-19)13(20)5-3-11-22-16/h2,4,8,13,20H,3,5-7,9-11H2,1H3,(H,17,18)
• InChIKey: BXCZHMHWXYVYMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(methylamino)pyridine-3-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-[2-(methylamino)pyridine-3-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-{[2-(methylamino)pyridin-3-yl]carbonyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21410055
• LogD (pH = 7.4): 0.42760995
• Log P: 0.4312188
• Molar Refractivity: 85.1488 cm^3
• Polarizability: 31.708635 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -2.2
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 2