N,N-dimethyl-1-[3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzenesulfonyl]pyrrolidin-3-amine

• ChemBase ID: 542782
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(N1CC(CC1)N(C)C)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C19H27N3O3S/c1-15-7-10-21(11-8-15)19(23)16-5-4-6-18(13-16)26(24,25)22-12-9-17(14-22)20(2)3/h4-7,13,17H,8-12,14H2,1-3H3
• InChIKey: XDEYUEUBQUIUHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1616712
• LogD (pH = 7.4): 0.58288324
• Log P: 1.1791807
• Molar Refractivity: 104.8534 cm^3
• Polarizability: 40.36603 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -3.23
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3