(3S,4S)-4-cyclopropyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 391322
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)CCCn1c(ncc1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)CCCn1ccnc1C
• InChI: InChI=1S/C15H23N3O2/c1-11-16-5-8-18(11)7-2-6-17-9-13(12-3-4-12)14(10-17)15(19)20/h5,8,12-14H,2-4,6-7,9-10H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: SRQFCEVZBKCFNA-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[3-(2-methylimidazol-1-yl)propyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3440452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9694068
• LogD (pH = 7.4): -2.145067
• Log P: -2.0398843
• Molar Refractivity: 76.6806 cm^3
• Polarizability: 29.675375 Å^3
• Polar Surface Area: 58.36 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: 0.96
• LOG S: -4.11
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6