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

• ChemBase ID: 378420
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1ccc2c(c1)OCO2)N
• InChI: InChI=1S/C15H19N3O4/c1-17-15(20)11-6-10(16)7-18(11)14(19)5-9-2-3-12-13(4-9)22-8-21-12/h2-4,10-11H,5-8,16H2,1H3,(H,17,20)/t10-,11-/m0/s1
• InChIKey: QFHHJEGVPXUUCW-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973823
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.807183
• LogD (pH = 7.4): -2.605389
• Log P: -0.8674718
• Molar Refractivity: 77.8133 cm^3
• Polarizability: 30.790976 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.34
• LOG S: -3.03
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 3