1'-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 354689
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1nnn(c1)CCN)CCC2
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C18H22N6O2/c1-22-15-6-3-2-5-13(15)18(17(22)26)7-4-9-23(12-18)16(25)14-11-24(10-8-19)21-20-14/h2-3,5-6,11H,4,7-10,12,19H2,1H3
• InChIKey: SGSVMVHJARGDAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1'-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-1-methylspiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1'-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-methylspiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8489485
• LogD (pH = 7.4): -2.0212038
• Log P: 0.1510475
• Molar Refractivity: 107.9271 cm^3
• Polarizability: 36.487602 Å^3
• Polar Surface Area: 97.35 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: -0.93
• LOG S: -2.3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 3