3-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-(thiophen-2-ylmethyl)propanamide

• ChemBase ID: 659941
• Molecular Formular: C19H29N3O2S
• Molecular Mass: 363.51746
• Monoisotopic Mass: 363.19804818
• SMILES: N1(C(=O)CCC2(C1)CN(CCC(=O)NCc1sccc1)CCC2)CC
• Canonical SMILES: CCN1CC2(CCCN(C2)CCC(=O)NCc2cccs2)CCC1=O
• InChI: InChI=1S/C19H29N3O2S/c1-2-22-15-19(9-6-18(22)24)8-4-10-21(14-19)11-7-17(23)20-13-16-5-3-12-25-16/h3,5,12H,2,4,6-11,13-15H2,1H3,(H,20,23)
• InChIKey: IWFKXGHRXVBUJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-(thiophen-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-(thiophen-2-ylmethyl)propanamide
• Synonyms: 3-(8-ethyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-N-(2-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.484173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9086624
• LogD (pH = 7.4): -0.38596255
• Log P: 1.3565122
• Molar Refractivity: 100.7502 cm^3
• Polarizability: 39.097855 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -3.29
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6