(2S)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 581138
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: C(=O)(N1[C@H](CO)CCC1)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C17H20N2O4/c1-10-7-16(21)23-15-6-11(2)14(8-13(10)15)18-17(22)19-5-3-4-12(19)9-20/h6-8,12,20H,3-5,9H2,1-2H3,(H,18,22)/t12-/m0/s1
• InChIKey: RPFCCACKCDDKNT-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-N-(4,7-dimethyl-2-oxochromen-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.752461
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7231551
• LogD (pH = 7.4): 1.7231549
• Log P: 1.7231551
• Molar Refractivity: 87.7084 cm^3
• Polarizability: 32.60568 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -2.37
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 2