(3S,4R)-1-[3-(2-oxoazepan-1-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 565899
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1C(=O)CCCCC1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CCN1CCCCCC1=O
• InChI: InChI=1S/C20H26N2O4/c23-18-9-5-2-6-11-21(18)12-10-19(24)22-13-16(17(14-22)20(25)26)15-7-3-1-4-8-15/h1,3-4,7-8,16-17H,2,5-6,9-14H2,(H,25,26)/t16-,17+/m0/s1
• InChIKey: OSUAIVLPVQKRGR-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[3-(2-oxoazepan-1-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[3-(2-oxoazepan-1-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[3-(2-oxoazepan-1-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1681385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17705221
• LogD (pH = 7.4): -1.883047
• Log P: 1.1718359
• Molar Refractivity: 96.9497 cm^3
• Polarizability: 37.605526 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.56
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5