3-(5-propylthiophene-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 847437
• Molecular Formular: C18H26N2O2S
• Molecular Mass: 334.47624
• Monoisotopic Mass: 334.17149908
• SMILES: c1(C(=O)N2CCC3(CC2)CCC(=O)NCC3)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCC2(CC1)CCNC(=O)CC2
• InChI: InChI=1S/C18H26N2O2S/c1-2-3-15-12-14(13-23-15)17(22)20-10-7-18(8-11-20)5-4-16(21)19-9-6-18/h12-13H,2-11H2,1H3,(H,19,21)
• InChIKey: JWDHHZSBEYWMSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-propylthiophene-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-(5-propylthiophene-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-[(5-propyl-3-thienyl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218349
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5362067
• LogD (pH = 7.4): 2.5362067
• Log P: 2.5362067
• Molar Refractivity: 93.2373 cm^3
• Polarizability: 35.452114 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.45
• LOG S: -2.88
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3