1'-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 738130
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)CCc1nc([nH]n1)N)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)c1ccccc1N(C2=O)C)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C18H22N6O2/c1-23-13-6-3-2-5-12(13)18(16(23)26)9-4-10-24(11-18)15(25)8-7-14-20-17(19)22-21-14/h2-3,5-6H,4,7-11H2,1H3,(H3,19,20,21,22)
• InChIKey: CAILCLYYTJZZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1'-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-1-methylspiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1'-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-1-methylspiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8125692
• LogD (pH = 7.4): 0.808719
• Log P: 0.8447579
• Molar Refractivity: 98.3856 cm^3
• Polarizability: 36.379078 Å^3
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.64
• LOG S: -2.33
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 3