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

• ChemBase ID: 623550
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N1CCC2(C1)CC(=O)c1c(O2)cccc1
• InChI: InChI=1S/C21H19N3O3/c1-13-22-16-7-6-14(10-17(16)23-13)20(26)24-9-8-21(12-24)11-18(25)15-4-2-3-5-19(15)27-21/h2-7,10H,8-9,11-12H2,1H3,(H,22,23)
• InChIKey: FTYHJPZTGIWSHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC Traditional name: 1'-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• Synonyms: 1'-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.182622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4112368
• LogD (pH = 7.4): 1.6874331
• Log P: 1.6925706
• Molar Refractivity: 99.8325 cm^3
• Polarizability: 39.154083 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -3.24
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 1