(2S,4S)-4-[(cyclohexylmethyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 366537
• Molecular Formular: C22H33N3O
• Molecular Mass: 355.51692
• Monoisotopic Mass: 355.26236269
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCC1CCCCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCC1CCCCC1
• InChI: InChI=1S/C22H33N3O/c1-23-22(26)21-13-19(24-14-16-7-3-2-4-8-16)15-25(21)20-11-17-9-5-6-10-18(17)12-20/h5-6,9-10,16,19-21,24H,2-4,7-8,11-15H2,1H3,(H,23,26)/t19-,21-/m0/s1
• InChIKey: BGDXVRAPGJKQTI-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933541
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4310842
• LogD (pH = 7.4): 0.3905598
• Log P: 3.1077142
• Molar Refractivity: 105.9203 cm^3
• Polarizability: 41.727715 Å^3
• Polar Surface Area: 44.37 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: 3.61
• LOG S: -3.1
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5