(3S,4S)-1-[(3-chloro-4-methoxyphenyl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 846809
• Molecular Formular: C16H20ClNO3
• Molecular Mass: 309.7879
• Monoisotopic Mass: 309.11317119
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1cc(c(cc1)OC)Cl)C(=O)O
• Canonical SMILES: COc1ccc(cc1Cl)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H20ClNO3/c1-21-15-5-2-10(6-14(15)17)7-18-8-12(11-3-4-11)13(9-18)16(19)20/h2,5-6,11-13H,3-4,7-9H2,1H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: WCSLOFXSTSPZLA-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(3-chloro-4-methoxyphenyl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[(3-chloro-4-methoxyphenyl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(3-chloro-4-methoxybenzyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1404667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.047306
• LogD (pH = 7.4): 0.038350213
• Log P: 0.048086274
• Molar Refractivity: 81.3146 cm^3
• Polarizability: 31.90691 Å^3
• Polar Surface Area: 49.77 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: 2.72
• LOG S: -5.85
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5