methyl (2S,4S)-1-methyl-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamido)pyrrolidine-2-carboxylate

• ChemBase ID: 484680
• Molecular Formular: C15H19N3O6S
• Molecular Mass: 369.39286
• Monoisotopic Mass: 369.09945634
• SMILES: S(=O)(=O)(N[C@H]1C[C@H](N(C1)C)C(=O)OC)c1cc2NC(=O)COc2cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C15H19N3O6S/c1-18-7-9(5-12(18)15(20)23-2)17-25(21,22)10-3-4-13-11(6-10)16-14(19)8-24-13/h3-4,6,9,12,17H,5,7-8H2,1-2H3,(H,16,19)/t9-,12-/m0/s1
• InChIKey: HVEBOLTZESVWAP-CABZTGNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-methyl-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-methyl-4-(3-oxo-2,4-dihydro-1,4-benzoxazine-6-sulfonamido)pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4S)-1-methyl-4-{[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfonyl]amino}pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.24748
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7525674
• LogD (pH = 7.4): -0.6156159
• Log P: -0.6129992
• Molar Refractivity: 89.0644 cm^3
• Polarizability: 35.047325 Å^3
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.43
• LOG S: -2.26
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 4