(3S,4S)-1-(4-chloro-3-fluorobenzoyl)-4-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}pyrrolidin-3-ol

• ChemBase ID: 591926
• Molecular Formular: C17H20ClFN4O2
• Molecular Mass: 366.8177032
• Monoisotopic Mass: 366.1258818
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)F)C[C@@H]([C@H](C1)O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)C(=O)c1ccc(c(c1)F)Cl)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C17H20ClFN4O2/c1-10-6-20-16(21-10)9-22(2)14-7-23(8-15(14)24)17(25)11-3-4-12(18)13(19)5-11/h3-6,14-15,24H,7-9H2,1-2H3,(H,20,21)/t14-,15-/m0/s1
• InChIKey: GBMVPJMWZVBIRC-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(4-chloro-3-fluorobenzoyl)-4-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(4-chloro-3-fluorobenzoyl)-4-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(4-chloro-3-fluorobenzoyl)-4-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.779883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14909114
• LogD (pH = 7.4): 1.0593103
• Log P: 1.1050763
• Molar Refractivity: 93.1197 cm^3
• Polarizability: 35.459908 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.47
• LOG S: -2.28
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4