(3S,4S)-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 572161
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1(C(=O)c2n(C3CC3)ccc2)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)c1cccn1C1CC1)C
• InChI: InChI=1S/C16H22N2O3/c1-10(2)12-8-17(9-13(12)16(20)21)15(19)14-4-3-7-18(14)11-5-6-11/h3-4,7,10-13H,5-6,8-9H2,1-2H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: JJPBNWHNKWBRJW-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(1-cyclopropylpyrrole-2-carbonyl)-4-isopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.415109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.72371346
• LogD (pH = 7.4): -1.0349361
• Log P: 1.8413742
• Molar Refractivity: 78.9221 cm^3
• Polarizability: 30.13503 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.29
• LOG S: -2.88
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4