8-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 619604
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: N1C(=O)N(C2(C1=O)CCN(C(=O)C1Cc3c(OC1)cccc3)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)C(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O4/c1-2-22-18(25)20-17(24)19(22)7-9-21(10-8-19)16(23)14-11-13-5-3-4-6-15(13)26-12-14/h3-6,14H,2,7-12H2,1H3,(H,20,24,25)
• InChIKey: OCCLDRJUIKUVQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.453819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5141357
• LogD (pH = 7.4): 0.51376146
• Log P: 0.51414055
• Molar Refractivity: 94.3275 cm^3
• Polarizability: 36.434628 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -3.23
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2