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

• ChemBase ID: 599644
• Molecular Formular: C25H33N3O2
• Molecular Mass: 407.54842
• Monoisotopic Mass: 407.25727731
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1cc(ccc1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1cccc(c1)C
• InChI: InChI=1S/C25H33N3O2/c1-18-6-5-7-19(12-18)16-27-22-15-24(25(29)26-10-11-30-2)28(17-22)23-13-20-8-3-4-9-21(20)14-23/h3-9,12,22-24,27H,10-11,13-17H2,1-2H3,(H,26,29)/t22-,24+/m1/s1
• InChIKey: GHCPATMRWVLIJN-VWNXMTODSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 3.68
• LOG S: -3.8
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -0.21183282
• LogD (pH = 7.4): 1.2873319
• Log P: 3.1843498
• Molar Refractivity: 120.8726 cm^3
• Polarizability: 47.137745 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.527479
• H Acceptors: 4
• H Donor: 2