(2S,4S)-4-amino-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 496432
• Molecular Formular: C16H22ClN3O3
• Molecular Mass: 339.81718
• Monoisotopic Mass: 339.13496926
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1cc2OCOc2cc1Cl)N)C
• InChI: InChI=1S/C16H22ClN3O3/c1-9(2)19-16(21)13-4-11(18)7-20(13)6-10-3-14-15(5-12(10)17)23-8-22-14/h3,5,9,11,13H,4,6-8,18H2,1-2H3,(H,19,21)/t11-,13-/m0/s1
• InChIKey: GURGMXRBKUMZTD-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.337658
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8109947
• LogD (pH = 7.4): -0.76363397
• Log P: 1.1731948
• Molar Refractivity: 87.405 cm^3
• Polarizability: 34.798454 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.72
• LOG S: -3.15
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4