(3S,4R)-1-(5-fluoropyridine-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 564396
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: N1(C(=O)c2cc(F)cnc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cncc(c1)F
• InChI: InChI=1S/C19H22FN3O2/c1-22(2)18-12-23(19(24)14-8-15(20)10-21-9-14)11-17(18)13-4-6-16(25-3)7-5-13/h4-10,17-18H,11-12H2,1-3H3/t17-,18+/m0/s1
• InChIKey: FDTZLZLQGGRDCU-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(5-fluoropyridine-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-(5-fluoropyridine-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[(5-fluoro-3-pyridinyl)carbonyl]-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2588885
• LogD (pH = 7.4): 0.4919401
• Log P: 1.6185704
• Molar Refractivity: 94.5496 cm^3
• Polarizability: 35.88986 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.82
• LOG S: -2.4
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4