(2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 843419
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NC(C)C
• InChI: InChI=1S/C18H27N3O/c1-12(2)20-15-10-17(18(22)19-3)21(11-15)16-8-13-6-4-5-7-14(13)9-16/h4-7,12,15-17,20H,8-11H2,1-3H3,(H,19,22)/t15-,17-/m0/s1
• InChIKey: RDQQRABCOYOMRW-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-(isopropylamino)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-(isopropylamino)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.016144
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8414215
• LogD (pH = 7.4): -0.75604385
• Log P: 1.7668139
• Molar Refractivity: 89.3427 cm^3
• Polarizability: 35.083584 Å^3
• Polar Surface Area: 44.37 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: 1.8
• LOG S: -1.78
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3