4-{3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 317192
• Molecular Formular: C27H28F3N3O4
• Molecular Mass: 515.5241296
• Monoisotopic Mass: 515.20319105
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2[C@H](CO)CCC2)CCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C27H28F3N3O4/c28-27(29,30)19-7-1-5-17(13-19)14-33-25(36)21-9-2-10-22(23(21)26(33)37)31-11-3-6-18(15-31)24(35)32-12-4-8-20(32)16-34/h1-2,5,7,9-10,13,18,20,34H,3-4,6,8,11-12,14-16H2/t18?,20-/m0/s1
• InChIKey: XMCPUNTZHBBSCK-IJHRGXPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-{3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-2-{[3-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• Synonyms: 4-(3-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-1-piperidinyl)-2-[3-(trifluoromethyl)benzyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094468
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2723157
• LogD (pH = 7.4): 3.2723541
• Log P: 3.2723546
• Molar Refractivity: 132.5734 cm^3
• Polarizability: 48.466545 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.75
• LOG S: -6.39
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 5