(2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 850036
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: N(C(=O)[C@H]1NC(=O)CC1)(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N(Cc1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19N3O4/c23-18-6-4-15(21-18)19(24)22(11-14-2-1-7-20-9-14)10-13-3-5-16-17(8-13)26-12-25-16/h1-3,5,7-9,15H,4,6,10-12H2,(H,21,23)/t15-/m0/s1
• InChIKey: JJUZLNXUXCBRFU-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-(3-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.876081
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5329837
• LogD (pH = 7.4): 0.6041087
• Log P: 0.6052471
• Molar Refractivity: 92.5386 cm^3
• Polarizability: 36.09492 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -0.2
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5