1'-(1H-1,2,3-triazole-5-carbonyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase ID: 350994
• Molecular Formular: C15H14N4O3
• Molecular Mass: 298.29666
• Monoisotopic Mass: 298.10659033
• SMILES: N1(C(=O)c2[nH]nnc2)CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: O=C1CC2(CCN(C2)C(=O)c2cnn[nH]2)Oc2c1cccc2
• InChI: InChI=1S/C15H14N4O3/c20-12-7-15(22-13-4-2-1-3-10(12)13)5-6-19(9-15)14(21)11-8-16-18-17-11/h1-4,8H,5-7,9H2,(H,16,17,18)
• InChIKey: HLSYAPOTJSFTIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(1H-1,2,3-triazole-5-carbonyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC Traditional name: 1'-(3H-1,2,3-triazole-4-carbonyl)-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• Synonyms: 1'-(1H-1,2,3-triazol-5-ylcarbonyl)spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1297655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0375312
• LogD (pH = 7.4): -1.0033714
• Log P: 0.12655698
• Molar Refractivity: 78.4032 cm^3
• Polarizability: 29.095898 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.29
• LOG S: -2.93
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 1