(3S,4S)-1-(cyclopentylcarbamoyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 656661
• Molecular Formular: C14H24N2O3
• Molecular Mass: 268.35196
• Monoisotopic Mass: 268.17869264
• SMILES: N1(C(=O)NC2CCCC2)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C14H24N2O3/c1-9(2)11-7-16(8-12(11)13(17)18)14(19)15-10-5-3-4-6-10/h9-12H,3-8H2,1-2H3,(H,15,19)(H,17,18)/t11-,12+/m0/s1
• InChIKey: UECQJJQAOBLJGD-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(cyclopentylcarbamoyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(cyclopentylcarbamoyl)-4-isopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(cyclopentylamino)carbonyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.6407413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6283236
• LogD (pH = 7.4): -1.1490209
• Log P: 1.5429063
• Molar Refractivity: 71.494 cm^3
• Polarizability: 27.953188 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.26
• LOG S: -3.09
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3