N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase ID: 441052
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: N1(C(=O)CCCC1)CC(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: O=C(N[C@H]1Cc2c([C@@H]1N)cccc2)CN1CCCCC1=O
• InChI: InChI=1S/C16H21N3O2/c17-16-12-6-2-1-5-11(12)9-13(16)18-14(20)10-19-8-4-3-7-15(19)21/h1-2,5-6,13,16H,3-4,7-10,17H2,(H,18,20)/t13-,16-/m0/s1
• InChIKey: UNWLACHXXKJQGV-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(2-oxopiperidin-1-yl)acetamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(2-oxopiperidin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42077
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7465394
• LogD (pH = 7.4): -1.2640706
• Log P: 0.070264146
• Molar Refractivity: 79.7715 cm^3
• Polarizability: 31.225143 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.1
• LOG S: -2.23
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3