(3S,4R)-1-butanoyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 716339
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: CCCC(=O)N1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C16H21NO4/c1-3-6-15(18)17-9-12(13(10-17)16(19)20)11-7-4-5-8-14(11)21-2/h4-5,7-8,12-13H,3,6,9-10H2,1-2H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: OSMAJIRUZXVVQG-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-butanoyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-butanoyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-butyryl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.296258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45967525
• LogD (pH = 7.4): -1.2779926
• Log P: 1.6877233
• Molar Refractivity: 78.1439 cm^3
• Polarizability: 30.432224 Å^3
• Polar Surface Area: 66.84 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: 2.2
• LOG S: -3.2
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5