3-methyl-7-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 659461
• Molecular Formular: C14H15N3O3S
• Molecular Mass: 305.3522
• Monoisotopic Mass: 305.08341236
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C14H15N3O3S/c1-16-7-14(20-13(16)19)3-4-17(8-14)12(18)10-6-11-9(15-10)2-5-21-11/h2,5-6,15H,3-4,7-8H2,1H3
• InChIKey: HHHNXDOXOOAIBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 3-methyl-7-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 3-methyl-7-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.80942
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74180627
• LogD (pH = 7.4): 0.7403437
• Log P: 0.74182504
• Molar Refractivity: 77.1848 cm^3
• Polarizability: 30.403221 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.44
• LOG S: -1.8
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 1