(3S,4R)-1-(3-fluoropyridine-4-carbonyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 527306
• Molecular Formular: C15H22FN3O
• Molecular Mass: 279.3530832
• Monoisotopic Mass: 279.17469056
• SMILES: N1(C(=O)c2c(F)cncc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccncc1F)C
• InChI: InChI=1S/C15H22FN3O/c1-10(2)12-8-19(9-14(12)18(3)4)15(20)11-5-6-17-7-13(11)16/h5-7,10,12,14H,8-9H2,1-4H3/t12-,14+/m0/s1
• InChIKey: NNYOGBADMYSNEQ-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(3-fluoropyridine-4-carbonyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-(3-fluoropyridine-4-carbonyl)-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-(3-fluoroisonicotinoyl)-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8595874
• LogD (pH = 7.4): -0.29912856
• Log P: 1.3740255
• Molar Refractivity: 77.141 cm^3
• Polarizability: 29.307781 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.19
• LOG S: -2.38
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3