1-[7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]cyclopropane-1-carboxamide

• ChemBase ID: 344203
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: C1(C(=O)N2Cc3cc(S(=O)(=O)N4CCCC4)ccc3CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H23N3O4S/c19-16(22)18(6-7-18)17(23)20-10-5-13-3-4-15(11-14(13)12-20)26(24,25)21-8-1-2-9-21/h3-4,11H,1-2,5-10,12H2,(H2,19,22)
• InChIKey: LIBUEVSPABFEPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-[7-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopropane-1-carboxamide
• Synonyms: 1-{[7-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.089834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3611663
• LogD (pH = 7.4): 0.3611663
• Log P: 0.3611663
• Molar Refractivity: 97.1134 cm^3
• Polarizability: 37.99007 Å^3
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.23
• LOG S: -3.06
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 3