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

• ChemBase ID: 656304
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1cc(n2cccc2)c(cc1)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(c(c1)n1cccc1)OCC)C
• InChI: InChI=1S/C20H28N4O3/c1-4-26-18-9-8-15(12-17(18)24-10-6-7-11-24)21-20(25)22-16-13-23(3)14-19(16)27-5-2/h6-12,16,19H,4-5,13-14H2,1-3H3,(H2,21,22,25)/t16-,19-/m0/s1
• InChIKey: FODDTGQBEICGHD-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.942976
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33300623
• LogD (pH = 7.4): 2.045243
• Log P: 2.5382283
• Molar Refractivity: 116.6412 cm^3
• Polarizability: 41.22452 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.36
• LOG S: -3.93
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 7