N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2,2-dimethylpropanamide

• ChemBase ID: 364251
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: C(=O)(NCC1CN(Cc2cc(c(cc2)OC)O)CC1)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1O)CN1CCC(C1)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C18H28N2O3/c1-18(2,3)17(22)19-10-14-7-8-20(12-14)11-13-5-6-16(23-4)15(21)9-13/h5-6,9,14,21H,7-8,10-12H2,1-4H3,(H,19,22)
• InChIKey: CFNYIKUQRYFWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.863007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21307692
• LogD (pH = 7.4): 1.556568
• Log P: 2.229451
• Molar Refractivity: 91.691 cm^3
• Polarizability: 35.710167 Å^3
• Polar Surface Area: 61.8 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: 1.01
• LOG S: -2.4
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6