(3S,4S)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 849070
• Molecular Formular: C14H18ClN3O3
• Molecular Mass: 311.76402
• Monoisotopic Mass: 311.10366913
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1ncc(c1)Cl)C1CC1)C(=O)O
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H18ClN3O3/c15-10-5-16-18(6-10)4-3-13(19)17-7-11(9-1-2-9)12(8-17)14(20)21/h5-6,9,11-12H,1-4,7-8H2,(H,20,21)/t11-,12+/m0/s1
• InChIKey: YYCMZHOTLWXUFF-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8988578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8299869
• LogD (pH = 7.4): -2.4368787
• Log P: 0.77784026
• Molar Refractivity: 87.6117 cm^3
• Polarizability: 29.686903 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -2.66
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5