(3S,4S)-1-[2-oxo-2-(piperidin-1-yl)ethyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 585502
• Molecular Formular: C15H26N2O3
• Molecular Mass: 282.37854
• Monoisotopic Mass: 282.1943427
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)N1CCCCC1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)CC(=O)N1CCCCC1)C
• InChI: InChI=1S/C15H26N2O3/c1-11(2)12-8-16(9-13(12)15(19)20)10-14(18)17-6-4-3-5-7-17/h11-13H,3-10H2,1-2H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: ZGXQODJXCORRMI-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-oxo-2-(piperidin-1-yl)ethyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-isopropyl-1-[2-oxo-2-(piperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-isopropyl-1-[2-oxo-2-(1-piperidinyl)ethyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6344438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6914675
• LogD (pH = 7.4): -1.6959224
• Log P: -1.6883943
• Molar Refractivity: 77.0784 cm^3
• Polarizability: 30.165668 Å^3
• Polar Surface Area: 60.85 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: 2.11
• LOG S: -3.06
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4