N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase ID: 660559
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: [C@H]1([C@H](c2c(C1)cccc2)N)NC(=O)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(N[C@H]1Cc2c([C@@H]1N)cccc2)CCCN1CCCC1=O
• InChI: InChI=1S/C17H23N3O2/c18-17-13-6-2-1-5-12(13)11-14(17)19-15(21)7-3-9-20-10-4-8-16(20)22/h1-2,5-6,14,17H,3-4,7-11,18H2,(H,19,21)/t14-,17-/m0/s1
• InChIKey: FFJHVYDSMXVUSF-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-(2-oxopyrrolidin-1-yl)butanamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-(2-oxopyrrolidin-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.650898
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6654456
• LogD (pH = 7.4): -1.1829916
• Log P: 0.15136942
• Molar Refractivity: 84.6249 cm^3
• Polarizability: 33.065243 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.92
• LOG S: -2.18
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5