(2S,4R)-4-amino-1-(2,3-dihydro-1H-indene-5-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 855917
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc2c(c1)CCC2)N
• InChI: InChI=1S/C16H21N3O2/c1-18-15(20)14-8-13(17)9-19(14)16(21)12-6-5-10-3-2-4-11(10)7-12/h5-7,13-14H,2-4,8-9,17H2,1H3,(H,18,20)/t13-,14+/m1/s1
• InChIKey: NUIWSRSJZBSWPB-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(2,3-dihydro-1H-indene-5-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(2,3-dihydro-1H-indene-5-carbonyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.500078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.402826
• LogD (pH = 7.4): -1.2007632
• Log P: 0.53681487
• Molar Refractivity: 80.8762 cm^3
• Polarizability: 30.860743 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.62
• LOG S: -2.08
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2