3-methyl-7-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 571734
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C16H17N3O5/c1-17-9-16(24-14(17)21)6-7-18(10-16)13(20)8-19-11-4-2-3-5-12(11)23-15(19)22/h2-5H,6-10H2,1H3
• InChIKey: ULVMJDXYFHNVOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 3-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 3-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)-2-oxoethyl]-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.163581
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.120638855
• LogD (pH = 7.4): -0.12063886
• Log P: -0.120638855
• Molar Refractivity: 81.4814 cm^3
• Polarizability: 31.666128 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.35
• LOG S: -3.23
• Polar Surface Area: 84.99 Å^2
• Rotatable Bonds: 2