1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one

• ChemBase ID: 865166
• Molecular Formular: C19H27FN2O
• Molecular Mass: 318.4288832
• Monoisotopic Mass: 318.21074171
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)C1CC1)C(=O)CCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCCC(=O)N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C19H27FN2O/c1-21(2)18-13-22(12-17(18)15-8-9-15)19(23)5-3-4-14-6-10-16(20)11-7-14/h6-7,10-11,15,17-18H,3-5,8-9,12-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: WMQYBEWGUWATOC-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-[4-(4-fluorophenyl)butanoyl]-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.23615651
• LogD (pH = 7.4): 1.3244419
• Log P: 2.9972746
• Molar Refractivity: 90.7491 cm^3
• Polarizability: 35.19395 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.91
• LOG S: -4.01
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6