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

• ChemBase ID: 520169
• Molecular Formular: C18H27ClFN3O2
• Molecular Mass: 371.8772832
• Monoisotopic Mass: 371.17758302
• SMILES: N1(C(=O)c2c(c(Cl)ccc2)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)c1cccc(c1F)Cl
• InChI: InChI=1S/C18H27ClFN3O2/c1-21(2)7-8-22(3)9-13-10-23(11-14(13)12-24)18(25)15-5-4-6-16(19)17(15)20/h4-6,13-14,24H,7-12H2,1-3H3/t13-,14-/m1/s1
• InChIKey: LZQCDCJDDGBURX-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5864663
• LogD (pH = 7.4): -0.9706562
• Log P: 1.0908753
• Molar Refractivity: 99.8409 cm^3
• Polarizability: 37.95846 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: 0.17
• LOG S: -3.37
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7