methyl (2S,4R)-4-hydroxy-1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]pyrrolidine-2-carboxylate

• ChemBase ID: 625094
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)CN1CCOc2c(C1)cccc2)O
• InChI: InChI=1S/C17H22N2O5/c1-23-17(22)14-8-13(20)10-19(14)16(21)11-18-6-7-24-15-5-3-2-4-12(15)9-18/h2-5,13-14,20H,6-11H2,1H3/t13-,14+/m1/s1
• InChIKey: JVEUHWHEETZQGE-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-hydroxy-1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-4-hydroxypyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.794646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.99272346
• LogD (pH = 7.4): -0.22967039
• Log P: -0.2022273
• Molar Refractivity: 86.253 cm^3
• Polarizability: 33.97487 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.41
• LOG S: -2.84
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4