(3S,4S)-1-[(1-benzyl-1H-imidazol-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 390994
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1n(cnc1)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1cncn1Cc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c23-19(24)18-12-21(11-17(18)15-6-7-15)10-16-8-20-13-22(16)9-14-4-2-1-3-5-14/h1-5,8,13,15,17-18H,6-7,9-12H2,(H,23,24)/t17-,18+/m0/s1
• InChIKey: BDYQDUGJRCQCNF-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(1-benzyl-1H-imidazol-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[(3-benzylimidazol-4-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(1-benzyl-1H-imidazol-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2677011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7979166
• LogD (pH = 7.4): -0.5985686
• Log P: -0.600512
• Molar Refractivity: 92.3882 cm^3
• Polarizability: 35.647324 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: 1.56
• LOG S: -4.98
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6