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

• ChemBase ID: 501112
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cnccc2)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)c1cccnc1)C
• InChI: InChI=1S/C20H24N4O3/c1-23-12-16(21)9-17(23)20(26)24-5-6-27-19-15(11-24)7-14(8-18(19)25)13-3-2-4-22-10-13/h2-4,7-8,10,16-17,25H,5-6,9,11-12,21H2,1H3/t16-,17-/m0/s1
• InChIKey: MMGOVMSWAOVOFP-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.802755
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9898705
• LogD (pH = 7.4): -1.7246357
• Log P: -0.39699796
• Molar Refractivity: 102.017 cm^3
• Polarizability: 41.03008 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.12
• LOG S: -3.09
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 2