(3S,4S)-1-(3-cyclopentylpropanoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 786503
• Molecular Formular: C16H25NO3
• Molecular Mass: 279.3746
• Monoisotopic Mass: 279.18344367
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC1CCCC1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCC1CCCC1
• InChI: InChI=1S/C16H25NO3/c18-15(8-5-11-3-1-2-4-11)17-9-13(12-6-7-12)14(10-17)16(19)20/h11-14H,1-10H2,(H,19,20)/t13-,14+/m0/s1
• InChIKey: PEHJZCBFIWBIEE-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(3-cyclopentylpropanoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(3-cyclopentylpropanoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(3-cyclopentylpropanoyl)-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -3.58
• Polar Surface Area: 57.61 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 4.383761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98986006
• LogD (pH = 7.4): -0.76402014
• Log P: 2.1364517
• Molar Refractivity: 75.4825 cm^3
• Polarizability: 29.75193 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5