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

• ChemBase ID: 633704
• Molecular Formular: C20H25N5O3S
• Molecular Mass: 415.5092
• Monoisotopic Mass: 415.16781069
• SMILES: S(=O)(=O)(N1CC(CC1)N(C)C)c1cc2CN(C(=O)c3nccnc3)CCc2cc1
• Canonical SMILES: CN(C1CCN(C1)S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1cnccn1)C
• InChI: InChI=1S/C20H25N5O3S/c1-23(2)17-6-10-25(14-17)29(27,28)18-4-3-15-5-9-24(13-16(15)11-18)20(26)19-12-21-7-8-22-19/h3-4,7-8,11-12,17H,5-6,9-10,13-14H2,1-2H3
• InChIKey: RZOQDNUAEUQSLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.3345175
• LogD (pH = 7.4): -0.5899629
• Log P: 0.006334626
• Molar Refractivity: 110.7032 cm^3
• Polarizability: 42.913048 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.05
• LOG S: -3.58
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3