(2R)-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]pyrrolidine-2-carboxamide

• ChemBase ID: 552798
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: O1c2c(CC[C@@H]1CNC(=O)[C@@H]1NCCC1)cccc2
• Canonical SMILES: O=C([C@H]1CCCN1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C15H20N2O2/c18-15(13-5-3-9-16-13)17-10-12-8-7-11-4-1-2-6-14(11)19-12/h1-2,4,6,12-13,16H,3,5,7-10H2,(H,17,18)/t12-,13-/m1/s1
• InChIKey: NUSKGPHXDAWWGL-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]pyrrolidine-2-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-D-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.388467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6982982
• LogD (pH = 7.4): -0.84148633
• Log P: 1.5078659
• Molar Refractivity: 72.9162 cm^3
• Polarizability: 28.777834 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.09
• LOG S: -2.03
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3