2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-(thiophen-2-ylmethyl)acetamide

• ChemBase ID: 676300
• Molecular Formular: C18H27N3O2S
• Molecular Mass: 349.49088
• Monoisotopic Mass: 349.18239812
• SMILES: N1(C(=O)CCC2(C1)CN(CC(=O)NCc1sccc1)CCC2)CC
• Canonical SMILES: CCN1CC2(CCCN(C2)CC(=O)NCc2cccs2)CCC1=O
• InChI: InChI=1S/C18H27N3O2S/c1-2-21-14-18(8-6-17(21)23)7-4-9-20(13-18)12-16(22)19-11-15-5-3-10-24-15/h3,5,10H,2,4,6-9,11-14H2,1H3,(H,19,22)
• InChIKey: BTIFOCMVLGTZEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-(thiophen-2-ylmethyl)acetamide
• Synonyms: 2-(8-ethyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-N-(2-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453366
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5868451
• LogD (pH = 7.4): 0.90530443
• Log P: 1.1194994
• Molar Refractivity: 96.0508 cm^3
• Polarizability: 37.26038 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -3.26
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5