3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[4-(3-methoxyphenoxy)phenyl]urea

• ChemBase ID: 484857
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1ccc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(cc1)Oc1cccc(c1)OC)C
• InChI: InChI=1S/C21H27N3O4/c1-4-27-20-14-24(2)13-19(20)23-21(25)22-15-8-10-16(11-9-15)28-18-7-5-6-17(12-18)26-3/h5-12,19-20H,4,13-14H2,1-3H3,(H2,22,23,25)/t19-,20-/m0/s1
• InChIKey: AGGVRNMEJMPZKE-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[4-(3-methoxyphenoxy)phenyl]urea
• IUPAC Traditional name: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[4-(3-methoxyphenoxy)phenyl]urea
• Synonyms: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-N'-[4-(3-methoxyphenoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.009128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5203988
• LogD (pH = 7.4): 2.2310975
• Log P: 2.7201889
• Molar Refractivity: 108.381 cm^3
• Polarizability: 41.729313 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.63
• LOG S: -4.26
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 7