2-[(3R,4S)-3-(1-tert-butyl-1H-pyrrole-3-amido)-4-propylpyrrolidin-1-yl]acetic acid

• ChemBase ID: 317130
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: c1(cn(cc1)C(C)(C)C)C(=O)N[C@@H]1[C@H](CN(C1)CC(=O)O)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccn(c1)C(C)(C)C)CC(=O)O
• InChI: InChI=1S/C18H29N3O3/c1-5-6-13-9-20(12-16(22)23)11-15(13)19-17(24)14-7-8-21(10-14)18(2,3)4/h7-8,10,13,15H,5-6,9,11-12H2,1-4H3,(H,19,24)(H,22,23)/t13-,15-/m0/s1
• InChIKey: ODGUTWKXDGXAAW-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-(1-tert-butyl-1H-pyrrole-3-amido)-4-propylpyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3R,4S)-3-(1-tert-butylpyrrole-3-amido)-4-propylpyrrolidin-1-yl]acetic acid
• Synonyms: ((3R*,4S*)-3-{[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]amino}-4-propyl-1-pyrrolidinyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5180454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5102875
• LogD (pH = 7.4): -0.5165583
• Log P: -0.51031333
• Molar Refractivity: 93.7829 cm^3
• Polarizability: 36.05434 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -5.77
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 7