ethyl N-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-methylpyrrolidin-3-yl]carbamate

• ChemBase ID: 582367
• Molecular Formular: C17H24ClN3O3
• Molecular Mass: 353.84376
• Monoisotopic Mass: 353.15061932
• SMILES: N1([C@H](C(=O)NCCc2cc(Cl)ccc2)C[C@@H](C1)NC(=O)OCC)C
• Canonical SMILES: CCOC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCCc1cccc(c1)Cl)C
• InChI: InChI=1S/C17H24ClN3O3/c1-3-24-17(23)20-14-10-15(21(2)11-14)16(22)19-8-7-12-5-4-6-13(18)9-12/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3,(H,19,22)(H,20,23)/t14-,15-/m0/s1
• InChIKey: KLPYTSMWKQHQMQ-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-methylpyrrolidin-3-yl]carbamate
• IUPAC Traditional name: ethyl N-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-methylpyrrolidin-3-yl]carbamate
• Synonyms: ethyl [(3S,5S)-5-({[2-(3-chlorophenyl)ethyl]amino}carbonyl)-1-methylpyrrolidin-3-yl]carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.289818
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6905429
• LogD (pH = 7.4): 1.790438
• Log P: 1.8601853
• Molar Refractivity: 93.0417 cm^3
• Polarizability: 36.391773 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: -3.48
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7