(3S,4S)-4-cyclopropyl-1-[2-(2-oxoazepan-1-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 542208
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: [C@@H]1([C@@H](CN(C(=O)CN2C(=O)CCCCC2)C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CN1CCCCCC1=O
• InChI: InChI=1S/C16H24N2O4/c19-14-4-2-1-3-7-17(14)10-15(20)18-8-12(11-5-6-11)13(9-18)16(21)22/h11-13H,1-10H2,(H,21,22)/t12-,13+/m0/s1
• InChIKey: KARAEPVFJXEXEL-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[2-(2-oxoazepan-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[2-(2-oxoazepan-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(2-oxo-1-azepanyl)acetyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1878576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2613034
• LogD (pH = 7.4): -2.972801
• Log P: 0.06888105
• Molar Refractivity: 79.5027 cm^3
• Polarizability: 31.02107 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.17
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4