3-{2-oxo-2-[2-(thiophen-2-yl)azetidin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 522225
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: N1(C(=O)CN2C(=O)OC3(C2)CCNCC3)C(c2sccc2)CC1
• Canonical SMILES: O=C1OC2(CN1CC(=O)N1CCC1c1cccs1)CCNCC2
• InChI: InChI=1S/C16H21N3O3S/c20-14(19-8-3-12(19)13-2-1-9-23-13)10-18-11-16(22-15(18)21)4-6-17-7-5-16/h1-2,9,12,17H,3-8,10-11H2
• InChIKey: ZTOGHYIRWZOMPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[2-(thiophen-2-yl)azetidin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-{2-oxo-2-[2-(thiophen-2-yl)azetidin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-{2-oxo-2-[2-(2-thienyl)azetidin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.297535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0608428
• LogD (pH = 7.4): -2.1232564
• Log P: 0.13630608
• Molar Refractivity: 85.7292 cm^3
• Polarizability: 33.596394 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -2.72
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3