N,N-dimethyl-1-{[2-(pyridine-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl}pyrrolidin-3-amine

• ChemBase ID: 788729
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: S(=O)(=O)(N1CC(CC1)N(C)C)c1cc2CN(C(=O)c3ccncc3)CCc2cc1
• Canonical SMILES: CN(C1CCN(C1)S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1ccncc1)C
• InChI: InChI=1S/C21H26N4O3S/c1-23(2)19-8-12-25(15-19)29(27,28)20-4-3-16-7-11-24(14-18(16)13-20)21(26)17-5-9-22-10-6-17/h3-6,9-10,13,19H,7-8,11-12,14-15H2,1-2H3
• InChIKey: ZGKCCIVXJOXCCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-{[2-(pyridine-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl}pyrrolidin-3-amine
• IUPAC Traditional name: N,N-dimethyl-1-[2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-ylsulfonyl]pyrrolidin-3-amine
• Synonyms: 1-[(2-isonicotinoyl-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl]-N,N-dimethylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5055026
• LogD (pH = 7.4): 0.24182375
• Log P: 0.8381567
• Molar Refractivity: 113.2321 cm^3
• Polarizability: 43.778366 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.35
• LOG S: -3.83
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 3