1-{3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonyl}-4-methyl-1,2,3,6-tetrahydropyridine

• ChemBase ID: 420127
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)N2CC(CC2)COC)ccc1
• Canonical SMILES: COCC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C19H26N2O4S/c1-15-6-10-21(11-7-15)26(23,24)18-5-3-4-17(12-18)19(22)20-9-8-16(13-20)14-25-2/h3-6,12,16H,7-11,13-14H2,1-2H3
• InChIKey: JHUNIMPRBRMSDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonyl}-4-methyl-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-{3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonyl}-4-methyl-3,6-dihydro-2H-pyridine
• Synonyms: 1-[(3-{[3-(methoxymethyl)pyrrolidin-1-yl]carbonyl}phenyl)sulfonyl]-4-methyl-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2311091
• LogD (pH = 7.4): 1.2311093
• Log P: 1.2311093
• Molar Refractivity: 102.8614 cm^3
• Polarizability: 39.549477 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.26
• LOG S: -3.04
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4