(2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 608691
• Molecular Formular: C27H37N3O3
• Molecular Mass: 451.60098
• Monoisotopic Mass: 451.28349206
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1cc(c(cc1C)OC)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C27H37N3O3/c1-18-12-26(33-4)19(2)11-22(18)16-29-23-15-25(27(31)28-9-10-32-3)30(17-23)24-13-20-7-5-6-8-21(20)14-24/h5-8,11-12,23-25,29H,9-10,13-17H2,1-4H3,(H,28,31)/t23-,25-/m0/s1
• InChIKey: RGVZSGOZFLIEHX-ZCYQVOJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-methoxy-2,5-dimethylbenzyl)amino]-N-(2-methoxyethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.474473
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.14039382
• LogD (pH = 7.4): 1.6641729
• Log P: 3.5401
• Molar Refractivity: 132.377 cm^3
• Polarizability: 51.409935 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.05
• LOG S: -4.25
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7