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

• ChemBase ID: 709822
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: N1(C(=O)C2Cc3c(C2)cccc3)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)C1Cc2c(C1)cccc2)N
• InChI: InChI=1S/C16H21N3O2/c1-18-15(20)14-8-13(17)9-19(14)16(21)12-6-10-4-2-3-5-11(10)7-12/h2-5,12-14H,6-9,17H2,1H3,(H,18,20)/t13-,14+/m1/s1
• InChIKey: XTHZDVDBFOSNCR-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.641092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.837735
• LogD (pH = 7.4): -1.6359413
• Log P: 0.10197649
• Molar Refractivity: 79.8599 cm^3
• Polarizability: 31.22795 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: 0.23
• LOG S: -2.8
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2