(3S,4R)-4-(pyridin-4-yl)-1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 832944
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: N1(C[C@H]([C@@H](C1)c1ccncc1)C(=O)O)C(=O)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H23N3O4/c25-20(14-23-9-10-28-19-4-2-1-3-16(19)11-23)24-12-17(18(13-24)21(26)27)15-5-7-22-8-6-15/h1-8,17-18H,9-14H2,(H,26,27)/t17-,18+/m0/s1
• InChIKey: RAOSVCDLYPTQHY-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(pyridin-4-yl)-1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5484447
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7017452
• LogD (pH = 7.4): -2.3026414
• Log P: -1.690353
• Molar Refractivity: 102.8317 cm^3
• Polarizability: 39.91775 Å^3
• Polar Surface Area: 82.97 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: 1.55
• LOG S: -2.0
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 4