ethyl 4-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-amido]piperidine-1-carboxylate

• ChemBase ID: 766171
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: N1(C(=O)CC(C(=O)NC2CCN(C(=O)OCC)CC2)C1)Cc1cnccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C19H26N4O4/c1-2-27-19(26)22-8-5-16(6-9-22)21-18(25)15-10-17(24)23(13-15)12-14-4-3-7-20-11-14/h3-4,7,11,15-16H,2,5-6,8-10,12-13H2,1H3,(H,21,25)
• InChIKey: UGPRDHUAZZWVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-amido]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-amido]piperidine-1-carboxylate
• Synonyms: ethyl 4-({[5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}amino)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.232966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.896222
• LogD (pH = 7.4): -0.8249572
• Log P: -0.82394755
• Molar Refractivity: 98.5096 cm^3
• Polarizability: 38.131958 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.98
• LOG S: -1.1
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6