1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]urea

• ChemBase ID: 854066
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: N1(c2c(cc(NC(=O)N[C@@H]3[C@@H](N4CCCCC4)COC3)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)N1CCCC1=O)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C21H30N4O3/c1-15-12-16(7-8-18(15)25-11-5-6-20(25)26)22-21(27)23-17-13-28-14-19(17)24-9-3-2-4-10-24/h7-8,12,17,19H,2-6,9-11,13-14H2,1H3,(H2,22,23,27)/t17-,19-/m0/s1
• InChIKey: VCSBDBSJRZUROM-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]urea
• IUPAC Traditional name: 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]urea
• Synonyms: N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-N'-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.678461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.63308275
• LogD (pH = 7.4): 1.1125476
• Log P: 1.7133318
• Molar Refractivity: 108.9858 cm^3
• Polarizability: 41.44723 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -4.22
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4