N-({1-[(2-methoxyquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

• ChemBase ID: 700732
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(nc3c(c2)cccc3)OC)CC1)C
• Canonical SMILES: COc1nc2ccccc2cc1CN1CCC(C1)CNS(=O)(=O)C
• InChI: InChI=1S/C17H23N3O3S/c1-23-17-15(9-14-5-3-4-6-16(14)19-17)12-20-8-7-13(11-20)10-18-24(2,21)22/h3-6,9,13,18H,7-8,10-12H2,1-2H3
• InChIKey: WWWHPLXWPQIWQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methoxyquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• IUPAC Traditional name: N-({1-[(2-methoxyquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• Synonyms: N-({1-[(2-methoxyquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 93.8435 cm^3
• Polarizability: 38.452427 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.295476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1555357
• LogD (pH = 7.4): 0.56784505
• Log P: 1.0917355

供应商提供(Chembridge)

• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -1.81