1'-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 784835
• Molecular Formular: C21H20N6O2
• Molecular Mass: 388.4225
• Monoisotopic Mass: 388.16477391
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)c1ccc(Cn3nnnc3)cc1)CC2
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)C(=O)c1ccc(cc1)Cn1cnnn1)cccc2
• InChI: InChI=1S/C21H20N6O2/c28-19(16-7-5-15(6-8-16)13-27-14-22-24-25-27)26-11-9-21(10-12-26)17-3-1-2-4-18(17)23-20(21)29/h1-8,14H,9-13H2,(H,23,29)
• InChIKey: YDLMMXLJNUYOKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1'-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1'-[4-(1H-tetrazol-1-ylmethyl)benzoyl]spiro[indole-3,4'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.236344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.599162
• LogD (pH = 7.4): 1.5991616
• Log P: 1.5991622
• Molar Refractivity: 122.2162 cm^3
• Polarizability: 39.98282 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -3.06
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3