(3S,5R)-1-[2-(2,5-dimethylphenyl)acetyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 474280
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C(=O)Cc2c(ccc(c2)C)C)C[C@H](C1)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1C[C@H](C[C@H](C1)C(=O)N1CCCC1)C(=O)O)C
• InChI: InChI=1S/C21H28N2O4/c1-14-5-6-15(2)16(9-14)11-19(24)23-12-17(10-18(13-23)21(26)27)20(25)22-7-3-4-8-22/h5-6,9,17-18H,3-4,7-8,10-13H2,1-2H3,(H,26,27)/t17-,18+/m1/s1
• InChIKey: NMSZHEVAQYQQKJ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-[2-(2,5-dimethylphenyl)acetyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-[2-(2,5-dimethylphenyl)acetyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-[(2,5-dimethylphenyl)acetyl]-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.357875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76153904
• LogD (pH = 7.4): -0.9879931
• Log P: 1.9321234
• Molar Refractivity: 102.534 cm^3
• Polarizability: 39.2898 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.78
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4