methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate

• ChemBase ID: 488324
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1([C@H]([C@@H](C(=O)N2CCCCC2)C[C@]1(C(=O)OC)C)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H30N2O3/c1-15-10-6-7-11-16(15)18-17(19(24)23-12-8-5-9-13-23)14-21(2,22(18)3)20(25)26-4/h6-7,10-11,17-18H,5,8-9,12-14H2,1-4H3/t17-,18-,21-/m0/s1
• InChIKey: UIMCJHITRXNGPK-WFXMLNOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-1,2-dimethyl-5-(2-methylphenyl)-4-(1-piperidinylcarbonyl)-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.92804974
• LogD (pH = 7.4): 2.6083732
• Log P: 3.0316558
• Molar Refractivity: 102.0089 cm^3
• Polarizability: 39.913063 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.47
• LOG S: -2.83
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3