(3S,4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 570734
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1cc(no1)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C18H26N2O3/c21-18(22)16-11-20(10-15(16)12-6-7-12)9-14-8-17(19-23-14)13-4-2-1-3-5-13/h8,12-13,15-16H,1-7,9-11H2,(H,21,22)/t15-,16+/m0/s1
• InChIKey: UPGKUSKYJJQNHX-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(3-cyclohexyl-5-isoxazolyl)methyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3317006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.130005
• LogD (pH = 7.4): 0.123531945
• Log P: 0.13142346
• Molar Refractivity: 87.1598 cm^3
• Polarizability: 33.72329 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.65
• LOG S: -5.86
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5