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

• ChemBase ID: 456152
• Molecular Formular: C26H35N3O3
• Molecular Mass: 437.5744
• Monoisotopic Mass: 437.267842
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1cc(c(cc1)OC)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(c(c1)C)OC
• InChI: InChI=1S/C26H35N3O3/c1-18-12-19(8-9-25(18)32-3)16-28-22-15-24(26(30)27-10-11-31-2)29(17-22)23-13-20-6-4-5-7-21(20)14-23/h4-9,12,22-24,28H,10-11,13-17H2,1-3H3,(H,27,30)/t22-,24+/m1/s1
• InChIKey: OQUZXBPENAQUST-VWNXMTODSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.424803
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.35217428
• LogD (pH = 7.4): 1.2059723
• Log P: 3.0266786
• Molar Refractivity: 127.3358 cm^3
• Polarizability: 49.644672 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: 3.6
• LOG S: -3.81
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7