1-({1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea

• ChemBase ID: 776356
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: C(=O)(NC(C)C)NCC1CN(Cc2cc(c(cc2)OC)O)CC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCC(C1)CNC(=O)NC(C)C
• InChI: InChI=1S/C17H27N3O3/c1-12(2)19-17(22)18-9-14-6-7-20(11-14)10-13-4-5-16(23-3)15(21)8-13/h4-5,8,12,14,21H,6-7,9-11H2,1-3H3,(H2,18,19,22)
• InChIKey: ACYZPYKHQXZKJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-({1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-3-isopropylurea
• Synonyms: N-{[1-(3-hydroxy-4-methoxybenzyl)pyrrolidin-3-yl]methyl}-N'-isopropylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.862429
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3286085
• LogD (pH = 7.4): 0.43970692
• Log P: 1.0960804
• Molar Refractivity: 90.7294 cm^3
• Polarizability: 35.010536 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.7
• LOG S: -2.14
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6