N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2,2-dimethylpyrrolidin-3-amine

• ChemBase ID: 409704
• Molecular Formular: C16H23FN4
• Molecular Mass: 290.3790232
• Monoisotopic Mass: 290.19067498
• SMILES: n1c2c([nH]c1CCCNC1C(NCC1)(C)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCNC1CCNC1(C)C
• InChI: InChI=1S/C16H23FN4/c1-16(2)14(7-9-19-16)18-8-3-4-15-20-12-6-5-11(17)10-13(12)21-15/h5-6,10,14,18-19H,3-4,7-9H2,1-2H3,(H,20,21)
• InChIKey: YVNLVNSTCWRJMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2,2-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2,2-dimethylpyrrolidin-3-amine
• Synonyms: N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-2,2-dimethylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621877
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.6989648
• LogD (pH = 7.4): -1.3591526
• Log P: 1.8403453
• Molar Refractivity: 81.5623 cm^3
• Polarizability: 33.115532 Å^3
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.45
• LOG S: -2.4
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 5