2-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-3,5-bis(propan-2-yl)benzamide

• ChemBase ID: 848780
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: c1(c(c(cc(c1)C(C)C)C(C)C)O)C(=O)NCC1(CCNC1)O
• Canonical SMILES: CC(c1cc(C(C)C)c(c(c1)C(=O)NCC1(O)CNCC1)O)C
• InChI: InChI=1S/C18H28N2O3/c1-11(2)13-7-14(12(3)4)16(21)15(8-13)17(22)20-10-18(23)5-6-19-9-18/h7-8,11-12,19,21,23H,5-6,9-10H2,1-4H3,(H,20,22)
• InChIKey: VKMAAERHPIMAOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-3,5-bis(propan-2-yl)benzamide
• IUPAC Traditional name: 2-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-3,5-diisopropylbenzamide
• Synonyms: 2-hydroxy-N-[(3-hydroxypyrrolidin-3-yl)methyl]-3,5-diisopropylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.962032
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.51377505
• LogD (pH = 7.4): 0.23153582
• Log P: 1.5760618
• Molar Refractivity: 91.8685 cm^3
• Polarizability: 35.28503 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 2.87
• LOG S: -3.41
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 5