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

• ChemBase ID: 336324
• Molecular Formular: C18H20N2O5S
• Molecular Mass: 376.4268
• Monoisotopic Mass: 376.10929275
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1Sc3c(C1)cccc3)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)C1Cc2c(S1)cccc2
• InChI: InChI=1S/C18H20N2O5S/c21-15(22)10-20-11-18(25-17(20)24)5-7-19(8-6-18)16(23)14-9-12-3-1-2-4-13(12)26-14/h1-4,14H,5-11H2,(H,21,22)
• InChIKey: LVCPIQLENVNGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5312974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1979806
• LogD (pH = 7.4): -2.602215
• Log P: 0.7635854
• Molar Refractivity: 95.0707 cm^3
• Polarizability: 37.00192 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: 1.93
• LOG S: -3.59
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3