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

• ChemBase ID: 453183
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCc1ccc2c(c1)OCO2)N
• InChI: InChI=1S/C16H21N3O4/c1-18-16(21)12-7-11(17)8-19(12)15(20)5-3-10-2-4-13-14(6-10)23-9-22-13/h2,4,6,11-12H,3,5,7-9,17H2,1H3,(H,18,21)/t11-,12-/m0/s1
• InChIKey: DPFVUNRAMHODOE-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.178915
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3626156
• LogD (pH = 7.4): -2.160826
• Log P: -0.42290315
• Molar Refractivity: 82.4143 cm^3
• Polarizability: 32.624054 Å^3
• Polar Surface Area: 93.89 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: -0.1
• LOG S: -2.75
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4