(3S,4S)-4-cyclopropyl-1-(1H-pyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 767048
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: N1(C(=O)c2c[nH]cc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)c1cc[nH]c1
• InChI: InChI=1S/C13H16N2O3/c16-12(9-3-4-14-5-9)15-6-10(8-1-2-8)11(7-15)13(17)18/h3-5,8,10-11,14H,1-2,6-7H2,(H,17,18)/t10-,11+/m0/s1
• InChIKey: CDQNTFXPHIQJHN-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-(1H-pyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(1H-pyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-(1H-pyrrol-3-ylcarbonyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2435603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5091444
• LogD (pH = 7.4): -2.2349443
• Log P: 0.76840645
• Molar Refractivity: 65.1345 cm^3
• Polarizability: 24.718832 Å^3
• Polar Surface Area: 73.4 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: -0.57
• LOG S: -1.83
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3