3,5-dichloro-N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-4-methylbenzamide

• ChemBase ID: 594492
• Molecular Formular: C15H20Cl2N2O2
• Molecular Mass: 331.2375
• Monoisotopic Mass: 330.09018325
• SMILES: N1(C[C@H](NC(=O)c2cc(c(c(c2)Cl)C)Cl)[C@H](C1)O)C(C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1NC(=O)c1cc(Cl)c(c(c1)Cl)C)C(C)C
• InChI: InChI=1S/C15H20Cl2N2O2/c1-8(2)19-6-13(14(20)7-19)18-15(21)10-4-11(16)9(3)12(17)5-10/h4-5,8,13-14,20H,6-7H2,1-3H3,(H,18,21)/t13-,14-/m0/s1
• InChIKey: YHLHSIGHFBZHAE-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-4-methylbenzamide
• IUPAC Traditional name: 3,5-dichloro-N-[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-4-methylbenzamide
• Synonyms: 3,5-dichloro-N-[(3S*,4S*)-4-hydroxy-1-isopropyl-3-pyrrolidinyl]-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40249246
• LogD (pH = 7.4): 2.1600041
• Log P: 2.8190076
• Molar Refractivity: 85.5341 cm^3
• Polarizability: 33.025356 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.9
• LOG S: -4.09
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3