(2S,4S)-4-(2,3-dihydro-1,4-benzodioxine-6-amido)-N-ethyl-1-propylpyrrolidine-2-carboxamide

• ChemBase ID: 431198
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc3c(OCCO3)cc2)C1)CCC
• Canonical SMILES: CCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H27N3O4/c1-3-7-22-12-14(11-15(22)19(24)20-4-2)21-18(23)13-5-6-16-17(10-13)26-9-8-25-16/h5-6,10,14-15H,3-4,7-9,11-12H2,1-2H3,(H,20,24)(H,21,23)/t14-,15-/m0/s1
• InChIKey: LKDNVNYQJSRRJN-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(2,3-dihydro-1,4-benzodioxine-6-amido)-N-ethyl-1-propylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(2,3-dihydro-1,4-benzodioxine-6-amido)-N-ethyl-1-propylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)amino]-N-ethyl-1-propyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.594589
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.87010235
• LogD (pH = 7.4): 0.6420556
• Log P: 0.87035245
• Molar Refractivity: 98.1462 cm^3
• Polarizability: 37.918156 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.66
• LOG S: -2.4
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6