[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 556487
• Molecular Formular: C18H28FN3O2
• Molecular Mass: 337.4322232
• Monoisotopic Mass: 337.21655537
• SMILES: N1(C(=O)c2ccc(cc2)F)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H28FN3O2/c1-20(2)8-9-21(3)10-15-11-22(12-16(15)13-23)18(24)14-4-6-17(19)7-5-14/h4-7,15-16,23H,8-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: VBGJVHBEPOHOKM-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(4-fluorobenzoyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1905112
• LogD (pH = 7.4): -1.574701
• Log P: 0.48683056
• Molar Refractivity: 95.0361 cm^3
• Polarizability: 36.02556 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.15
• LOG S: -2.84
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7