(3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 837934
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: [C@@H]1([C@@H](CN(C(=O)CN2C(=O)CCC2)C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C18H22N2O5/c1-25-13-5-2-4-12(8-13)14-9-20(10-15(14)18(23)24)17(22)11-19-7-3-6-16(19)21/h2,4-5,8,14-15H,3,6-7,9-11H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: SCVQWJIDSUUDAV-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-methoxyphenyl)-1-[(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.136033
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4913865
• LogD (pH = 7.4): -3.187929
• Log P: -0.11198543
• Molar Refractivity: 89.5115 cm^3
• Polarizability: 34.648308 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.66
• LOG S: -2.29
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5