(2R)-2-amino-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4,4-dimethylpentan-1-one

• ChemBase ID: 469187
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(C(=O)[C@@H](CC(C)(C)C)N)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)[C@@H](CC(C)(C)C)N
• InChI: InChI=1S/C21H27N3O3/c1-21(2,3)11-17(22)20(26)24-7-8-27-19-16(13-24)9-15(10-18(19)25)14-5-4-6-23-12-14/h4-6,9-10,12,17,25H,7-8,11,13,22H2,1-3H3/t17-/m1/s1
• InChIKey: ADUNFDRXMGPDRN-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4,4-dimethylpentan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4,4-dimethylpentan-1-one
• Synonyms: 4-(4-methyl-D-leucyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.628827
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5908815
• LogD (pH = 7.4): 1.0845214
• Log P: 1.9437292
• Molar Refractivity: 104.3286 cm^3
• Polarizability: 42.079723 Å^3
• Polar Surface Area: 88.68 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: 2.05
• LOG S: -3.64
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 4