(3S,4S)-4-cyclopropyl-1-[4-(1H-imidazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 577173
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCn1cncc1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCCn1ccnc1
• InChI: InChI=1S/C15H21N3O3/c19-14(2-1-6-17-7-5-16-10-17)18-8-12(11-3-4-11)13(9-18)15(20)21/h5,7,10-13H,1-4,6,8-9H2,(H,20,21)/t12-,13+/m0/s1
• InChIKey: VTASCNPNQOTHOK-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[4-(1H-imidazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[4-(imidazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[4-(1H-imidazol-1-yl)butanoyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.281217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6766766
• LogD (pH = 7.4): -1.3732972
• Log P: -0.73094296
• Molar Refractivity: 76.51 cm^3
• Polarizability: 29.558651 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.28
• LOG S: -2.87
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6