(3S,4S)-4-cyclopropyl-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 673673
• Molecular Formular: C19H23NO5
• Molecular Mass: 345.38962
• Monoisotopic Mass: 345.15762284
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC(=O)c1ccc(cc1)OC)C1CC1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C19H23NO5/c1-25-14-6-4-13(5-7-14)17(21)8-9-18(22)20-10-15(12-2-3-12)16(11-20)19(23)24/h4-7,12,15-16H,2-3,8-11H2,1H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: IHCGAOCPVFBCPL-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9931314
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26030096
• LogD (pH = 7.4): -1.9072192
• Log P: 1.2557784
• Molar Refractivity: 90.8788 cm^3
• Polarizability: 35.306324 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -3.38
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 7