(3S,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase ID: 513446
• Molecular Formular: C16H23ClF2N2
• Molecular Mass: 316.8170264
• Monoisotopic Mass: 316.15178287
• SMILES: c1(c(c(ccc1F)F)Cl)CN1C[C@H]([C@@H](C1)N(C)C)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1c(F)ccc(c1Cl)F
• InChI: InChI=1S/C16H23ClF2N2/c1-4-5-11-8-21(10-15(11)20(2)3)9-12-13(18)6-7-14(19)16(12)17/h6-7,11,15H,4-5,8-10H2,1-3H3/t11-,15-/m1/s1
• InChIKey: JFIKEXXVUSBFPR-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-(2-chloro-3,6-difluorobenzyl)-N,N-dimethyl-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.70544267
• LogD (pH = 7.4): 1.8545675
• Log P: 4.1393986
• Molar Refractivity: 84.0424 cm^3
• Polarizability: 32.303867 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.44
• LOG S: -3.44
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5