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

• ChemBase ID: 420564
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: c1(C(=O)N2C[C@@H](C(=O)O)[C@@H](C2)CCC)cn(cc1)C(C)(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-5-6-12-9-18(11-14(12)16(21)22)15(20)13-7-8-19(10-13)17(2,3)4/h7-8,10,12,14H,5-6,9,11H2,1-4H3,(H,21,22)/t12-,14-/m1/s1
• InChIKey: XKMOMAMVRHMUQD-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0891776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.24324
• LogD (pH = 7.4): -0.43839455
• Log P: 2.6673176
• Molar Refractivity: 85.6914 cm^3
• Polarizability: 32.688507 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.81
• LOG S: -2.98
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 5