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

• ChemBase ID: 550079
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1nnn(c1)CCN)CCC2
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C17H20N6O2/c18-7-9-23-10-14(20-21-23)15(24)22-8-3-6-17(11-22)12-4-1-2-5-13(12)19-16(17)25/h1-2,4-5,10H,3,6-9,11,18H2,(H,19,25)
• InChIKey: DITIHMGFGZZNSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.179249
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7130141
• LogD (pH = 7.4): -1.8852643
• Log P: 0.28698143
• Molar Refractivity: 104.8112 cm^3
• Polarizability: 34.654636 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.05
• LOG S: -2.1
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 3