(3S,4S)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 557215
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(C(=O)c2cn(cc2)C(C)(C)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1ccn(c1)C(C)(C)C)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H24N2O3/c1-17(2,3)19-7-6-12(8-19)15(20)18-9-13(11-4-5-11)14(10-18)16(21)22/h6-8,11,13-14H,4-5,9-10H2,1-3H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: RFVSXRMDMBJZLJ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(1-tert-butylpyrrole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9842649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52144456
• LogD (pH = 7.4): -1.1219852
• Log P: 2.0460422
• Molar Refractivity: 83.8368 cm^3
• Polarizability: 31.96846 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: 1.11
• LOG S: -2.37
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4