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

• ChemBase ID: 343645
• Molecular Formular: C17H21NO6
• Molecular Mass: 335.35174
• Monoisotopic Mass: 335.1368874
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCC(=O)O)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCCC(=O)O
• InChI: InChI=1S/C17H21NO6/c1-24-12-5-2-4-11(8-12)13-9-18(10-14(13)17(22)23)15(19)6-3-7-16(20)21/h2,4-5,8,13-14H,3,6-7,9-10H2,1H3,(H,20,21)(H,22,23)/t13-,14+/m0/s1
• InChIKey: LOAKDSVZYORGRM-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.692774
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1074
• LogD (pH = 7.4): -5.4134603
• Log P: 0.81205016
• Molar Refractivity: 84.4103 cm^3
• Polarizability: 32.868702 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.16
• LOG S: -2.64
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 7