1'-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase ID: 448113
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1CCC2(C1)CC(=O)c1c(O2)cccc1
• InChI: InChI=1S/C21H23N3O3/c1-23-16-8-4-2-6-14(16)19(22-23)20(26)24-11-10-21(13-24)12-17(25)15-7-3-5-9-18(15)27-21/h3,5,7,9H,2,4,6,8,10-13H2,1H3
• InChIKey: MSCDYWKWLYVTLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC Traditional name: 1'-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• Synonyms: 1'-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.526718
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.313303
• LogD (pH = 7.4): 2.3133056
• Log P: 2.3133059
• Molar Refractivity: 112.5264 cm^3
• Polarizability: 38.158287 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.72
• LOG S: -3.33
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 1