methyl (2S,4R)-1-methyl-4-[1-(3-methylbutanoyl)piperidine-4-amido]pyrrolidine-2-carboxylate

• ChemBase ID: 756391
• Molecular Formular: C18H31N3O4
• Molecular Mass: 353.45644
• Monoisotopic Mass: 353.23145649
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)C2CCN(C(=O)CC(C)C)CC2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)C1CCN(CC1)C(=O)CC(C)C
• InChI: InChI=1S/C18H31N3O4/c1-12(2)9-16(22)21-7-5-13(6-8-21)17(23)19-14-10-15(18(24)25-4)20(3)11-14/h12-15H,5-11H2,1-4H3,(H,19,23)/t14-,15+/m1/s1
• InChIKey: UHGUNSCVYYWENY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-methyl-4-[1-(3-methylbutanoyl)piperidine-4-amido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-methyl-4-[1-(3-methylbutanoyl)piperidine-4-amido]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-methyl-4-({[1-(3-methylbutanoyl)piperidin-4-yl]carbonyl}amino)pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.627275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39529467
• LogD (pH = 7.4): 0.12854308
• Log P: 0.14171155
• Molar Refractivity: 94.3213 cm^3
• Polarizability: 37.17296 Å^3
• Polar Surface Area: 78.95 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: -0.38
• LOG S: -2.76
• Polar Surface Area: 78.95 Å^2