N-({1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl}methyl)cyclopropanecarboxamide

• ChemBase ID: 498212
• Molecular Formular: C16H20Cl2N2O
• Molecular Mass: 327.2488
• Monoisotopic Mass: 326.09526863
• SMILES: c1(CN2CC(CNC(=O)C3CC3)CC2)c(Cl)cccc1Cl
• Canonical SMILES: O=C(C1CC1)NCC1CCN(C1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H20Cl2N2O/c17-14-2-1-3-15(18)13(14)10-20-7-6-11(9-20)8-19-16(21)12-4-5-12/h1-3,11-12H,4-10H2,(H,19,21)
• InChIKey: FJXYFLIWJINNKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl}methyl)cyclopropanecarboxamide
• IUPAC Traditional name: N-({1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl}methyl)cyclopropanecarboxamide
• Synonyms: N-{[1-(2,6-dichlorobenzyl)pyrrolidin-3-yl]methyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.312367
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1038786
• LogD (pH = 7.4): 2.6935995
• Log P: 2.9901414
• Molar Refractivity: 86.5533 cm^3
• Polarizability: 33.775738 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.38
• LOG S: -3.62
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5