(3S,4S)-1-(3-chloro-4-methoxybenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 583523
• Molecular Formular: C16H18ClNO4
• Molecular Mass: 323.77142
• Monoisotopic Mass: 323.09243574
• SMILES: N1(C(=O)c2cc(c(cc2)OC)Cl)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: COc1ccc(cc1Cl)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H18ClNO4/c1-22-14-5-4-10(6-13(14)17)15(19)18-7-11(9-2-3-9)12(8-18)16(20)21/h4-6,9,11-12H,2-3,7-8H2,1H3,(H,20,21)/t11-,12+/m0/s1
• InChIKey: IUIVOMRLBJGLEC-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7447343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3793004
• LogD (pH = 7.4): -1.1520021
• Log P: 2.1348958
• Molar Refractivity: 81.6437 cm^3
• Polarizability: 31.44764 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -3.41
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4