N-[(3R,4S)-1-(1,3-dihydroxypropan-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-5-fluoro-2-methylbenzamide

• ChemBase ID: 388878
• Molecular Formular: C18H27FN2O3
• Molecular Mass: 338.4169832
• Monoisotopic Mass: 338.20057095
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2c(ccc(c2)F)C)C1)C(C)C)C(CO)CO
• Canonical SMILES: OCC(N1C[C@@H]([C@H](C1)C(C)C)NC(=O)c1cc(F)ccc1C)CO
• InChI: InChI=1S/C18H27FN2O3/c1-11(2)16-7-21(14(9-22)10-23)8-17(16)20-18(24)15-6-13(19)5-4-12(15)3/h4-6,11,14,16-17,22-23H,7-10H2,1-3H3,(H,20,24)/t16-,17+/m1/s1
• InChIKey: CZVZQECOYSXBSX-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(1,3-dihydroxypropan-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-5-fluoro-2-methylbenzamide
• IUPAC Traditional name: N-[(3R,4S)-1-(1,3-dihydroxypropan-2-yl)-4-isopropylpyrrolidin-3-yl]-5-fluoro-2-methylbenzamide
• Synonyms: 5-fluoro-N-{(3R*,4S*)-1-[2-hydroxy-1-(hydroxymethyl)ethyl]-4-isopropyl-3-pyrrolidinyl}-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.426804
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1924419
• LogD (pH = 7.4): 0.57663476
• Log P: 1.5610063
• Molar Refractivity: 91.6972 cm^3
• Polarizability: 35.070095 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.87
• LOG S: -4.12
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6