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

• ChemBase ID: 787560
• Molecular Formular: C27H37N3O3
• Molecular Mass: 451.60098
• Monoisotopic Mass: 451.28349206
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1c(c(c(cc1)OC)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C27H37N3O3/c1-18-19(2)26(33-4)10-9-22(18)16-29-23-15-25(27(31)28-11-12-32-3)30(17-23)24-13-20-7-5-6-8-21(20)14-24/h5-10,23-25,29H,11-17H2,1-4H3,(H,28,31)/t23-,25+/m1/s1
• InChIKey: OUCCLNOMTPLKQK-NOZRDPDXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4759445
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.13946293
• LogD (pH = 7.4): 1.6618037
• Log P: 3.5401
• Molar Refractivity: 132.377 cm^3
• Polarizability: 51.410175 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: 4.0
• LOG S: -3.96
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7