(3S,4R)-1-(cyclopentylcarbamoyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 853799
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: N1(C(=O)NC2CCCC2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)NC1CCCC1
• InChI: InChI=1S/C17H22N2O3/c20-16(21)15-11-19(17(22)18-13-8-4-5-9-13)10-14(15)12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-11H2,(H,18,22)(H,20,21)/t14-,15+/m0/s1
• InChIKey: AMSUATKZROLHAN-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(cyclopentylcarbamoyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(cyclopentylcarbamoyl)-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(cyclopentylamino)carbonyl]-4-phenyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.5125995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9164108
• LogD (pH = 7.4): -0.8536446
• Log P: 1.9451225
• Molar Refractivity: 82.4394 cm^3
• Polarizability: 31.99655 Å^3
• Polar Surface Area: 69.64 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 2.78
• LOG S: -3.78
• Polar Surface Area: 69.64 Å^2