7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-(1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 481984
• Molecular Formular: C20H25N3O4S
• Molecular Mass: 403.4952
• Monoisotopic Mass: 403.1565773
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(C(=O)c3[nH]ccc3)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C20H25N3O4S/c1-27-14-17-4-3-10-23(17)28(25,26)18-7-6-15-8-11-22(13-16(15)12-18)20(24)19-5-2-9-21-19/h2,5-7,9,12,17,21H,3-4,8,10-11,13-14H2,1H3
• InChIKey: MWDBTORQOZTPMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.752439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.507457
• LogD (pH = 7.4): 1.5074569
• Log P: 1.507457
• Molar Refractivity: 107.6943 cm^3
• Polarizability: 41.579082 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.22
• LOG S: -3.26
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 4