(2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid

• ChemBase ID: 753521
• Molecular Formular: C20H27ClN2O4
• Molecular Mass: 394.89238
• Monoisotopic Mass: 394.16593503
• SMILES: N1([C@H]([C@@H](C(=O)N2CCC(CC2)CO)C[C@]1(C(=O)O)C)c1c(Cl)cccc1)C
• Canonical SMILES: OCC1CCN(CC1)C(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1Cl)C)(C)C(=O)O
• InChI: InChI=1S/C20H27ClN2O4/c1-20(19(26)27)11-15(18(25)23-9-7-13(12-24)8-10-23)17(22(20)2)14-5-3-4-6-16(14)21/h3-6,13,15,17,24H,7-12H2,1-2H3,(H,26,27)/t15-,17-,20-/m0/s1
• InChIKey: YRYQGBZFFZNIKW-KNBMTAEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-5-(2-chlorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-5-(2-chlorophenyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]carbonyl}-1,2-dimethylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.5716885
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8243255
• LogD (pH = 7.4): -0.8298466
• Log P: -0.8243688
• Molar Refractivity: 103.4037 cm^3
• Polarizability: 40.43158 Å^3
• Polar Surface Area: 81.08 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 1.96
• LOG S: -5.82
• Polar Surface Area: 81.08 Å^2