(2S,4S)-4-amino-1-[3-(3,4-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 605001
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)C(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)N2C[C@H](C[C@H]2C(=O)O)N)ccc1OC
• InChI: InChI=1S/C16H22N2O5/c1-22-13-5-3-10(7-14(13)23-2)4-6-15(19)18-9-11(17)8-12(18)16(20)21/h3,5,7,11-12H,4,6,8-9,17H2,1-2H3,(H,20,21)/t11-,12-/m0/s1
• InChIKey: GZIWAHSSITXJOT-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[3-(3,4-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-[3-(3,4-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-[3-(3,4-dimethoxyphenyl)propanoyl]-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2062733
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.042623
• LogD (pH = 7.4): -2.045054
• Log P: -2.0414915
• Molar Refractivity: 82.8549 cm^3
• Polarizability: 32.671726 Å^3
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.27
• LOG S: -3.09
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 6