(2S,4R)-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 851225
• Molecular Formular: C21H35N3O3
• Molecular Mass: 377.5209
• Monoisotopic Mass: 377.267842
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1cc(c(cc1C)OC)C)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C21H35N3O3/c1-14(2)24-13-18(11-19(24)21(25)22-7-8-26-5)23-12-17-9-16(4)20(27-6)10-15(17)3/h9-10,14,18-19,23H,7-8,11-13H2,1-6H3,(H,22,25)/t18-,19+/m1/s1
• InChIKey: ISUAOBLLWPCTBF-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.510271
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1286675
• LogD (pH = 7.4): 0.32955176
• Log P: 2.2006931
• Molar Refractivity: 109.197 cm^3
• Polarizability: 42.69531 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: 2.99
• LOG S: -2.24
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6