2-[8-(1-benzothiophene-5-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid

• ChemBase ID: 648666
• Molecular Formular: C18H18N2O5S
• Molecular Mass: 374.41092
• Monoisotopic Mass: 374.09364269
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc3c(scc3)cc1)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H18N2O5S/c21-15(22)10-20-11-18(25-17(20)24)4-6-19(7-5-18)16(23)13-1-2-14-12(9-13)3-8-26-14/h1-3,8-9H,4-7,10-11H2,(H,21,22)
• InChIKey: HNGNTIRTMRBKTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[8-(1-benzothiophene-5-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• IUPAC Traditional name: [8-(1-benzothiophene-5-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• Synonyms: [8-(1-benzothien-5-ylcarbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4984207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7427245
• LogD (pH = 7.4): -2.1253788
• Log P: 1.2504817
• Molar Refractivity: 93.621 cm^3
• Polarizability: 36.932644 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.65
• LOG S: -4.19
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3