9-(3-ethoxypropanoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 499293
• Molecular Formular: C14H25N3O3
• Molecular Mass: 283.3666
• Monoisotopic Mass: 283.18959168
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)CCOCC)CC2
• Canonical SMILES: CCOCCC(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C14H25N3O3/c1-3-20-11-4-12(18)17-8-5-14(6-9-17)13(19)15-7-10-16(14)2/h3-11H2,1-2H3,(H,15,19)
• InChIKey: FASFECLGONNYBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-ethoxypropanoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(3-ethoxypropanoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-(3-ethoxypropanoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.041227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.459267
• LogD (pH = 7.4): -1.2733694
• Log P: -1.185092
• Molar Refractivity: 76.4861 cm^3
• Polarizability: 29.728222 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.64
• LOG S: -2.03
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4