3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide

• ChemBase ID: 381640
• Molecular Formular: C25H32N2O4
• Molecular Mass: 424.53258
• Monoisotopic Mass: 424.23620751
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)N[C@@H]2CC[C@H](CC2)O)CCC1=O
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N[C@@H]2CC[C@H](CC2)O)CCC(=O)N1
• InChI: InChI=1S/C25H32N2O4/c1-31-22-11-6-17(20-4-2-3-5-21(20)22)16-25(15-13-24(30)27-25)14-12-23(29)26-18-7-9-19(28)10-8-18/h2-6,11,18-19,28H,7-10,12-16H2,1H3,(H,26,29)(H,27,30)/t18-,19-,25?
• InChIKey: HYEGSGTVQLEYRG-DFPMAXHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide
• IUPAC Traditional name: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.290706
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0818086
• LogD (pH = 7.4): 2.081809
• Log P: 2.081809
• Molar Refractivity: 119.0403 cm^3
• Polarizability: 47.70846 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.69
• LOG S: -3.03
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6