3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea

• ChemBase ID: 769502
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(C[C@H](NC(=O)Nc2ccc(/C=C/c3ncccc3)cc2)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(cc1)/C=C/c1ccccn1)C(C)C
• InChI: InChI=1S/C22H28N4O2/c1-16(2)26-14-20(21(15-26)28-3)25-22(27)24-19-11-8-17(9-12-19)7-10-18-6-4-5-13-23-18/h4-13,16,20-21H,14-15H2,1-3H3,(H2,24,25,27)/b10-7+/t20-,21-/m0/s1
• InChIKey: QGRRWOHZJLWPMJ-OYIMBBQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• IUPAC Traditional name: 3-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• Synonyms: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-N'-{4-[(E)-2-pyridin-2-ylvinyl]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.594281
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4309622
• LogD (pH = 7.4): 2.2619898
• Log P: 3.1499777
• Molar Refractivity: 112.9466 cm^3
• Polarizability: 43.011433 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -4.53
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6