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

• ChemBase ID: 764298
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: [C@H]1([C@H](c2c(C1)cccc2)N)NC(=O)CCN1C(=O)CCC1
• Canonical SMILES: O=C(N[C@H]1Cc2c([C@@H]1N)cccc2)CCN1CCCC1=O
• InChI: InChI=1S/C16H21N3O2/c17-16-12-5-2-1-4-11(12)10-13(16)18-14(20)7-9-19-8-3-6-15(19)21/h1-2,4-5,13,16H,3,6-10,17H2,(H,18,20)/t13-,16-/m0/s1
• InChIKey: CTCNVCCEBSNCTB-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.583697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9541063
• LogD (pH = 7.4): -1.4716522
• Log P: -0.13729177
• Molar Refractivity: 79.8699 cm^3
• Polarizability: 31.225143 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.7
• LOG S: -1.89
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4