3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[2-(3-methoxyphenyl)phenyl]urea

• ChemBase ID: 721168
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1c(c2cc(OC)ccc2)cccc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccccc1c1cccc(c1)OC)C
• InChI: InChI=1S/C21H27N3O3/c1-4-27-20-14-24(2)13-19(20)23-21(25)22-18-11-6-5-10-17(18)15-8-7-9-16(12-15)26-3/h5-12,19-20H,4,13-14H2,1-3H3,(H2,22,23,25)/t19-,20-/m0/s1
• InChIKey: QORYLXLAGDGVEH-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[2-(3-methoxyphenyl)phenyl]urea
• IUPAC Traditional name: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[2-(3-methoxyphenyl)phenyl]urea
• Synonyms: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-N'-(3'-methoxybiphenyl-2-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.871913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6844386
• LogD (pH = 7.4): 2.3901694
• Log P: 2.867127
• Molar Refractivity: 107.2764 cm^3
• Polarizability: 42.355644 Å^3
• Polar Surface Area: 62.83 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: 2.91
• LOG S: -4.38
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6