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

• ChemBase ID: 666538
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)Cc1c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1CN1C[C@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C15H21N3O4/c1-17-15(19)11-4-10(16)7-18(11)6-9-3-13-14(22-8-21-13)5-12(9)20-2/h3,5,10-11H,4,6-8,16H2,1-2H3,(H,17,19)/t10-,11-/m0/s1
• InChIKey: IPYGUEXLFSOINN-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.026978
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3516428
• LogD (pH = 7.4): -2.298919
• Log P: -0.3619041
• Molar Refractivity: 79.896 cm^3
• Polarizability: 31.762053 Å^3
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.09
• LOG S: -2.83
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 4