2-(2-methoxyethyl)-8-(5-propylthiophene-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 565581
• Molecular Formular: C20H30N2O3S
• Molecular Mass: 378.5288
• Monoisotopic Mass: 378.19771383
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCOC)CCC2)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCOC
• InChI: InChI=1S/C20H30N2O3S/c1-3-5-17-12-16(13-26-17)19(24)22-9-4-7-20(15-22)8-6-18(23)21(14-20)10-11-25-2/h12-13H,3-11,14-15H2,1-2H3
• InChIKey: SUNPGUWDCNBEER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-8-(5-propylthiophene-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-methoxyethyl)-8-(5-propylthiophene-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-methoxyethyl)-8-[(5-propyl-3-thienyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5801532
• LogD (pH = 7.4): 2.5801537
• Log P: 2.5801537
• Molar Refractivity: 104.2685 cm^3
• Polarizability: 39.83971 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.41
• LOG S: -4.02
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6