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

• ChemBase ID: 350214
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: S(=O)(=O)(N1CC(CC1)N(C)C)c1cc2CN(C(=O)c3ncccc3)CCc2cc1
• Canonical SMILES: CN(C1CCN(C1)S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1ccccn1)C
• InChI: InChI=1S/C21H26N4O3S/c1-23(2)18-9-12-25(15-18)29(27,28)19-7-6-16-8-11-24(14-17(16)13-19)21(26)20-5-3-4-10-22-20/h3-7,10,13,18H,8-9,11-12,14-15H2,1-2H3
• InChIKey: LBZVNAWKSSEUHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.11686
• LogD (pH = 7.4): 0.6277094
• Log P: 1.224007
• Molar Refractivity: 112.8601 cm^3
• Polarizability: 43.783886 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: 0.73
• LOG S: -2.85
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 3