(3S,4R)-1-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase ID: 540876
• Molecular Formular: C17H23FN4O
• Molecular Mass: 318.3891232
• Monoisotopic Mass: 318.1855896
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N1C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1[nH]c2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H23FN4O/c1-4-5-11-9-22(10-15(11)21(2)3)17(23)16-19-13-7-6-12(18)8-14(13)20-16/h6-8,11,15H,4-5,9-10H2,1-3H3,(H,19,20)/t11-,15-/m1/s1
• InChIKey: ZOEUCSSAFZGDKO-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-(5-fluoro-3H-1,3-benzodiazole-2-carbonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[(6-fluoro-1H-benzimidazol-2-yl)carbonyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.306622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8140295
• LogD (pH = 7.4): 0.7181307
• Log P: 1.555394
• Molar Refractivity: 87.738 cm^3
• Polarizability: 34.51262 Å^3
• Polar Surface Area: 52.23 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: 2.0
• LOG S: -3.23
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4