4-(3-hydroxy-1,2-oxazole-5-carbonyl)-9-(2-hydroxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 836449
• Molecular Formular: C16H24N4O5
• Molecular Mass: 352.38556
• Monoisotopic Mass: 352.17466989
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CCO)cc(no1)O
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1onc(c1)O
• InChI: InChI=1S/C16H24N4O5/c1-18-6-7-20(15(24)12-10-13(22)17-25-12)11-16(18)3-2-14(23)19(5-4-16)8-9-21/h10,21H,2-9,11H2,1H3,(H,17,22)
• InChIKey: MSFXCKQPWLLSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-1,2-oxazole-5-carbonyl)-9-(2-hydroxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(3-hydroxy-1,2-oxazole-5-carbonyl)-9-(2-hydroxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-(2-hydroxyethyl)-4-[(3-hydroxy-5-isoxazolyl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.4038
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7849154
• LogD (pH = 7.4): -2.8525536
• Log P: -2.6418612
• Molar Refractivity: 90.4969 cm^3
• Polarizability: 33.91946 Å^3
• Polar Surface Area: 110.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.75
• LOG S: -1.58
• Polar Surface Area: 110.35 Å^2
• Rotatable Bonds: 3