butyl 7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase ID: 572403
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)OCCCC)CCc2cc1
• Canonical SMILES: CCCCOC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H26N2O4S/c1-2-3-12-24-18(21)19-11-8-15-6-7-17(13-16(15)14-19)25(22,23)20-9-4-5-10-20/h6-7,13H,2-5,8-12,14H2,1H3
• InChIKey: LUQJGMRYNXSADS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.583796
• LogD (pH = 7.4): 2.583796
• Log P: 2.583796
• Molar Refractivity: 97.171 cm^3
• Polarizability: 38.166428 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -4.33
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5