8-(5-hydroxypyridine-2-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 668730
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C(=O)c2ncc(cc2)O)CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2ccc(cn2)O)CCC1=O
• InChI: InChI=1S/C18H25N3O4/c1-25-10-9-20-12-18(7-5-16(20)23)6-2-8-21(13-18)17(24)15-4-3-14(22)11-19-15/h3-4,11,22H,2,5-10,12-13H2,1H3
• InChIKey: NQSHPMAVHJNJMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-hydroxypyridine-2-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(5-hydroxypyridine-2-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(5-hydroxy-2-pyridinyl)carbonyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.823005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12729375
• LogD (pH = 7.4): -0.0065459036
• Log P: 0.12932612
• Molar Refractivity: 92.4334 cm^3
• Polarizability: 35.47374 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.18
• LOG S: -3.2
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 4