4-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 543379
• Molecular Formular: C21H24ClN3O3
• Molecular Mass: 401.88656
• Monoisotopic Mass: 401.15061932
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C21H24ClN3O3/c1-24-12-17(23)10-18(24)21(27)25-5-6-28-20-15(11-25)7-14(9-19(20)26)13-3-2-4-16(22)8-13/h2-4,7-9,17-18,26H,5-6,10-12,23H2,1H3/t17-,18-/m0/s1
• InChIKey: KIHNQWZMFBVQRZ-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-7-(3-chlorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(4S)-4-amino-1-methyl-L-prolyl]-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.827915
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1115137
• LogD (pH = 7.4): 0.095440246
• Log P: 1.4410182
• Molar Refractivity: 108.9787 cm^3
• Polarizability: 43.786327 Å^3
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.73
• LOG S: -3.61
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 2