propyl 7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase ID: 751962
• Molecular Formular: C19H28N2O5S
• Molecular Mass: 396.50102
• Monoisotopic Mass: 396.17189301
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(C(=O)OCCC)CCc2cc1
• Canonical SMILES: CCCOC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1COC
• InChI: InChI=1S/C19H28N2O5S/c1-3-11-26-19(22)20-10-8-15-6-7-18(12-16(15)13-20)27(23,24)21-9-4-5-17(21)14-25-2/h6-7,12,17H,3-5,8-11,13-14H2,1-2H3
• InChIKey: KWLCJNDQEBRETD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: propyl 7-[2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• Synonyms: propyl 7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-3,4-dihydroisoquinoline-2(1H)-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1520188
• LogD (pH = 7.4): 2.1520188
• Log P: 2.1520188
• Molar Refractivity: 103.2837 cm^3
• Polarizability: 40.722214 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.08
• LOG S: -3.87
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6