3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide

• ChemBase ID: 724150
• Molecular Formular: C15H20Cl2N2O2
• Molecular Mass: 331.2375
• Monoisotopic Mass: 330.09018325
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)c1cc(c(c(c1)Cl)C)Cl
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1cc(Cl)c(c(c1)Cl)C)C
• InChI: InChI=1S/C15H20Cl2N2O2/c1-4-21-14-8-19(3)7-13(14)18-15(20)10-5-11(16)9(2)12(17)6-10/h5-6,13-14H,4,7-8H2,1-3H3,(H,18,20)/t13-,14-/m0/s1
• InChIKey: IZLSHFKUZYAETQ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide
• IUPAC Traditional name: 3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide
• Synonyms: 3,5-dichloro-N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.509863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0165514
• LogD (pH = 7.4): 2.6692088
• Log P: 3.0455592
• Molar Refractivity: 85.8665 cm^3
• Polarizability: 33.095097 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -4.24
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4