(2S,4S)-4-(3,4-dimethylbenzamido)-N-ethyl-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide

• ChemBase ID: 819862
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(c(cc2)C)C)C1)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H29N3O4/c1-5-21-20(26)17-11-16(12-23(17)18(24)8-9-27-4)22-19(25)15-7-6-13(2)14(3)10-15/h6-7,10,16-17H,5,8-9,11-12H2,1-4H3,(H,21,26)(H,22,25)/t16-,17-/m0/s1
• InChIKey: OWHXTIRNJIMLDS-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(3,4-dimethylbenzamido)-N-ethyl-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(3,4-dimethylbenzamido)-N-ethyl-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(3,4-dimethylbenzoyl)amino]-N-ethyl-1-(3-methoxypropanoyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.972693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7945176
• LogD (pH = 7.4): 0.7945179
• Log P: 0.7945179
• Molar Refractivity: 103.4226 cm^3
• Polarizability: 39.36041 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.9
• LOG S: -2.71
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7