ethyl 4-(2-oxo-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-1-yl)piperidine-1-carboxylate

• ChemBase ID: 601846
• Molecular Formular: C17H29N3O3
• Molecular Mass: 323.43046
• Monoisotopic Mass: 323.2208918
• SMILES: N1(C(=O)CCC1CCNCC=C)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: C=CCNCCC1CCC(=O)N1C1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C17H29N3O3/c1-3-10-18-11-7-14-5-6-16(21)20(14)15-8-12-19(13-9-15)17(22)23-4-2/h3,14-15,18H,1,4-13H2,2H3
• InChIKey: OZGWHDGEDBUKMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-oxo-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{2-oxo-5-[2-(prop-2-en-1-ylamino)ethyl]pyrrolidin-1-yl}piperidine-1-carboxylate
• Synonyms: ethyl 4-{2-[2-(allylamino)ethyl]-5-oxo-1-pyrrolidinyl}-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -2.8319461
• LogD (pH = 7.4): -1.8576883
• Log P: 0.36043954
• Molar Refractivity: 89.6718 cm^3
• Polarizability: 34.989594 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.18
• LOG S: -2.52
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1