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

• ChemBase ID: 501446
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCOC)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COCCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)OC
• InChI: InChI=1S/C16H21NO5/c1-21-7-6-15(18)17-9-13(14(10-17)16(19)20)11-4-3-5-12(8-11)22-2/h3-5,8,13-14H,6-7,9-10H2,1-2H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: UZQIWFSTFYVIDX-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1873536
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7251521
• LogD (pH = 7.4): -2.436512
• Log P: 0.60551
• Molar Refractivity: 80.0688 cm^3
• Polarizability: 31.156044 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.14
• LOG S: -2.42
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6