(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 460675
• Molecular Formular: C28H38N4O
• Molecular Mass: 446.62752
• Monoisotopic Mass: 446.30456186
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC1CCN(CC1)CCc1ccccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C28H38N4O/c1-29-28(33)27-19-25(20-32(27)26-17-22-9-5-6-10-23(22)18-26)30-24-12-15-31(16-13-24)14-11-21-7-3-2-4-8-21/h2-10,24-27,30H,11-20H2,1H3,(H,29,33)/t25-,27+/m1/s1
• InChIKey: DHFRBULKIOPIQA-VPUSJEBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-{[1-(2-phenylethyl)-4-piperidinyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.848969
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5379987
• LogD (pH = 7.4): 0.13519073
• Log P: 3.0333712
• Molar Refractivity: 134.994 cm^3
• Polarizability: 52.794346 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -3.24
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7