(3S,4S)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 862748
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1c(ncc1)CC)C(C)C)C(=O)O
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C16H25N3O3/c1-4-14-17-6-8-18(14)7-5-15(20)19-9-12(11(2)3)13(10-19)16(21)22/h6,8,11-13H,4-5,7,9-10H2,1-3H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: RPAQDCGUEXBKKF-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-isopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1677413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15294118
• LogD (pH = 7.4): -0.55346584
• Log P: -0.17854112
• Molar Refractivity: 82.6248 cm^3
• Polarizability: 32.03173 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: 1.19
• LOG S: -2.46
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6