(3S,4S)-1-cyclohexyl-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 414930
• Molecular Formular: C14H23NO2
• Molecular Mass: 237.33792
• Monoisotopic Mass: 237.17287898
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCCCC1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C1CCCCC1
• InChI: InChI=1S/C14H23NO2/c16-14(17)13-9-15(8-12(13)10-6-7-10)11-4-2-1-3-5-11/h10-13H,1-9H2,(H,16,17)/t12-,13+/m0/s1
• InChIKey: CATVCPSIRWPRIV-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-cyclohexyl-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-cyclohexyl-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-cyclohexyl-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8305461
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33173335
• LogD (pH = 7.4): -0.32424128
• Log P: -0.32427558
• Molar Refractivity: 66.4482 cm^3
• Polarizability: 26.366417 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -5.43
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3