N-cyclopentyl-7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 698811
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)NC3CCCC3)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1)NC1CCCC1
• InChI: InChI=1S/C19H27N3O3S/c23-19(20-17-5-1-2-6-17)21-12-9-15-7-8-18(13-16(15)14-21)26(24,25)22-10-3-4-11-22/h7-8,13,17H,1-6,9-12,14H2,(H,20,23)
• InChIKey: INWKBELFXZGPTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-cyclopentyl-7-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-cyclopentyl-7-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.885438
• LogD (pH = 7.4): 1.8854382
• Log P: 1.8854382
• Molar Refractivity: 101.6604 cm^3
• Polarizability: 39.713726 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -4.3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2